2-[3-(aminomethyl)pyrrolidin-1-yl]-6-chlorobenzonitrile

C12H14ClN3 — CID 62497841

IUPAC2-[3-(aminomethyl)pyrrolidin-1-yl]-6-chlorobenzonitrile
SMILESN#Cc1c(Cl)cccc1N1CCC(CN)C1
InChIInChI=1S/C12H14ClN3/c13-11-2-1-3-12(10(11)7-15)16-5-4-9(6-14)8-16/h1-3,9H,4-6,8,14H2
InChIKeyGPKIDFNKSFXHLY-UHFFFAOYSA-N
MW235.72 g/mol
LogP2.00
Rot. Bonds2

About 2-[3-(aminomethyl)pyrrolidin-1-yl]-6-chlorobenzonitrile

2-[3-(aminomethyl)pyrrolidin-1-yl]-6-chlorobenzonitrile (PubChem CID 62497841) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 2-[3-(aminomethyl)pyrrolidin-1-yl]-6-chlorobenzonitrile.

Molecular Properties

Compound Name2-[3-(aminomethyl)pyrrolidin-1-yl]-6-chlorobenzonitrile
PubChem CID62497841
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name2-[3-(aminomethyl)pyrrolidin-1-yl]-6-chlorobenzonitrile
SMILESN#Cc1c(Cl)cccc1N1CCC(CN)C1
InChIInChI=1S/C12H14ClN3/c13-11-2-1-3-12(10(11)7-15)16-5-4-9(6-14)8-16/h1-3,9H,4-6,8,14H2
InChIKeyGPKIDFNKSFXHLY-UHFFFAOYSA-N
XLogP2.00
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-(aminomethyl)pyrrolidin-1-yl]-6-chlorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-6-[4-(methylaminomethyl)piperidin-1-yl]benzonitrile
CID 63249694
2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 60677826
2-(4-amino-3-ethylpiperidin-1-yl)-6-chlorobenzonitrile
CID 81459606
2-chloro-6-[3-(methylamino)piperidin-1-yl]benzonitrile
CID 62547970
4-[3-(aminomethyl)pyrrolidin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
CID 81052251
[1-(2,3-difluorophenyl)pyrrolidin-3-yl]methanamine
CID 61076640
2-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylbenzonitrile
CID 62306632
2-chloro-6-(4-phenylpiperazin-1-yl)benzonitrile
CID 60673959
2-[(3R)-3-aminopyrrolidin-1-yl]-6-fluorobenzonitrile
CID 94340829
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-chlorobenzonitrile
CID 81103035
2-chloro-6-[3-[methyl-(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 171996720
1-(3-chloro-2-cyanophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427570

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)pyrrolidin-1-yl]-6-chlorobenzonitrile?
The IUPAC name of 2-[3-(aminomethyl)pyrrolidin-1-yl]-6-chlorobenzonitrile (CID 62497841) is 2-[3-(aminomethyl)pyrrolidin-1-yl]-6-chlorobenzonitrile.
What is the SMILES notation for 2-[3-(aminomethyl)pyrrolidin-1-yl]-6-chlorobenzonitrile?
The canonical SMILES for 2-[3-(aminomethyl)pyrrolidin-1-yl]-6-chlorobenzonitrile is N#Cc1c(Cl)cccc1N1CCC(CN)C1.
What is the InChIKey of 2-[3-(aminomethyl)pyrrolidin-1-yl]-6-chlorobenzonitrile?
The InChIKey is GPKIDFNKSFXHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c13-11-2-1-3-12(10(11)7-15)16-5-4-9(6-14)8-16/h1-3,9H,4-6,8,14H2.
What are the key properties of 2-[3-(aminomethyl)pyrrolidin-1-yl]-6-chlorobenzonitrile?
2-[3-(aminomethyl)pyrrolidin-1-yl]-6-chlorobenzonitrile has a molecular weight of 235.72 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)pyrrolidin-1-yl]-6-chlorobenzonitrile is sourced from PubChem (CID 62497841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).