Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, (E)-, monohydrochloride

Name: Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, (E)-, monohydrochloride (CAS 105310-47-2) — volledige chemische dataset
Creator: MolGod.org
License: https://molgod.org/copyright/#data

CAS 105310-47-2 · C₁₅H₂₃ClN₂O · MW 282.81 g/mol

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Over Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, (E)-, monohydrochloride

Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, (E)-, monohydrochloride is een chemische verbinding, geregistreerd onder nummer CAS 105310-47-2, met de brutoformule C₁₅H₂₃ClN₂O, en een molaire massa van 282.81 g/mol.

Het molecuul bevat 42 atomen verbonden door 42 chemische bindingen. De volledige systematische IUPAC-naam van deze verbinding is trans-(1R,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;hydrochloride. Het interactieve 3D-model hierboven toont de ruimtelijke rangschikking van de atomen — u kunt het met de muis draaien, met het scrollwiel inzoomen en schakelen tussen de weergavemodi skelet / Ball & Stick / Space Fill.

Wat de fysisch-chemische eigenschappen betreft, polair oppervlak PSA = 46.3 Å², 2 donoren en 2 waterstofbrugacceptoren. Deze parameters zijn cruciaal bij de beoordeling van de biobeschikbaarheid en de interactie met biomoleculen.

De chemische gegevens voor deze verbinding zijn afkomstig van PubChem (NIH NLM NCBI), een van de grootste chemische databanken ter wereld. Alle informatie wordt automatisch bijgewerkt en verrijkt met vertalingen van GHS-gevarenaanduidingen conform de CLP-verordening (EG 1272/2008). Het interactieve 3D-model en de beelden van de viewer zijn auteursrechtelijk beschermd (© MolGod.org) — gebruiksvoorwaarden: molgod.org/copyright/.

Fysisch-chemische eigenschappen

Molecular formula	C₁₅H₂₃ClN₂O
Molar mass	282.81 g/mol
IUPAC	trans-(1R,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;hydrochloride
SMILES	`CCN(CC)C(=O)[C@@]1(C[C@H]1CN)C2=CC=CC=C2.Cl`
InChIKey	`XNCDYJFPRPDERF-SLHAJLBXSA-N`
logP (XLogP3)	—
PSA	46.3 Å²
HBD / HBA	2 / 2
PubChem CID	CID 5282397 ↗

Wetenschappelijke literatuur

Brak articles naukowych dla CAS 105310-47-2 w PubMed / OpenAlex / Semantic Scholar.

Synoniemen

105310-47-2 · (E)-2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide hydrochloride · Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, (E)-, monohydrochloride · RefChem:336207 · DTXCID3069564 · (1R,2R)-2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide hydrochloride · trans-2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide hydrochloride · (1R,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;hydrochloride · [(1R,2R)-2-(diethylcarbamoyl)-2-phenylcyclopropyl]methylazanium;chloride · Milnacipran Impurity 43 · 2-(Aminomethyl)-n,n-diethyl-1-phenylcyclopropanecarboxamide HCl · CHEMBL2094056 · (1S,2S)-2-(Aminomethyl)-N,N-diethyl-1-phenyl-cyclopropanecarboxamide hydrochloride · (E)-2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamideHydrochloride · 105310-47-2 (free base)

Gegevensbronnen

📊 PubChem CID 5282397 — NIH
🔬 NIST WebBook — spectroscopie
🌐 Wikidata
💊 ChEMBL — bioactiviteit

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📜 Licentie en herkomstPREDICTED MODEL · NOT VERIFIEDMolGod_License_1

PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94+UFF force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

This substance consists of 2 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.

Methods and references

RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
Rappe AK, Casewit CJ, Colwell KS, Goddard WA III, Skiff WM. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc. 1992, 114, 10024-10035. doi:10.1021/ja00051a040
Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/5282397
Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)

ENGRAVEDNORMAL

Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, (E)-, monohydrochloride (CAS 105310-47-2), C15H23ClN2O - 3D ball-and-stick molecular model, engraved element symbols (C H Cl N O), MolGod STL preview

MG-STL-105310-47-2-ENGRAVED · 486,938 △ · 23 MB · SHA-256 48356a504707f36d

3D-model downloaden · ENGRAVED · C H Cl N O

MG-STL-105310-47-2-NORMAL · 17,856 △ · 872 KB · SHA-256 35c159986bd02c02

3D-model downloaden

Model: Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, (E)-, monohydrochloride · 105310-47-2
InChIKey: XNCDYJFPRPDERF-SLHAJLBXSA-N
Licentie: CC BY-SA 4.0 International (bronrechten onbepaald — nog niet verleend)
Naamsvermelding: MolGod Scientific — Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, (E)-, monohydrochloride (CAS 105310-47-2)
Licentie- en herkomstrecord: Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, (E)-, monohydrochloride (CAS 105310-47-2) →
MolGod-molecuulrecord: Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, (E)-, monohydrochloride →
Brongegevens: PubChem CID 5282397 ↗
Modelinformatie: STL gegenereerd door MolGod · MolGod STL Exporter build 48804cd20b0d · gegenereerd op 2026-10-14
SHA-256 (STL): 35c159986bd02c0240e9bd5ca8d7869d321d62e5e8ffe4e415bf5f56fe19e375
MD5 (STL): b2f158f852201daf5901eee95fe06d86
Model-identificatie: MG-STL-105310-47-2
Transformatie: MolGod Scientific bal-en-staafmodel
Wijzigingen: PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons: nog niet gepubliceerd

📄 3D-model downloaden (872 KB)📄 3D-model downloaden · ENGRAVED · C H Cl N O · (23 MB)

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