3-amino-1-(4-chloro-2-methylphenyl)pyrrolidine-3-carbonitrile

C12H14ClN3 — CID 117012987

IUPAC3-amino-1-(4-chloro-2-methylphenyl)pyrrolidine-3-carbonitrile
SMILESCc1cc(Cl)ccc1N1CCC(N)(C#N)C1
InChIInChI=1S/C12H14ClN3/c1-9-6-10(13)2-3-11(9)16-5-4-12(15,7-14)8-16/h2-3,6H,4-5,8,15H2,1H3
InChIKeySSSVYURTHKMMLE-UHFFFAOYSA-N
MW235.72 g/mol
LogP2.08
Rot. Bonds1

About 3-amino-1-(4-chloro-2-methylphenyl)pyrrolidine-3-carbonitrile

3-amino-1-(4-chloro-2-methylphenyl)pyrrolidine-3-carbonitrile (PubChem CID 117012987) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 3-amino-1-(4-chloro-2-methylphenyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name3-amino-1-(4-chloro-2-methylphenyl)pyrrolidine-3-carbonitrile
PubChem CID117012987
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name3-amino-1-(4-chloro-2-methylphenyl)pyrrolidine-3-carbonitrile
SMILESCc1cc(Cl)ccc1N1CCC(N)(C#N)C1
InChIInChI=1S/C12H14ClN3/c1-9-6-10(13)2-3-11(9)16-5-4-12(15,7-14)8-16/h2-3,6H,4-5,8,15H2,1H3
InChIKeySSSVYURTHKMMLE-UHFFFAOYSA-N
XLogP2.08
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(2-methoxy-5-methylphenyl)pyrrolidine-3-carbonitrile
CID 117013000
4-amino-1-(3,4-dimethylphenyl)piperidine-4-carbonitrile
CID 117013054
1-(4-chloro-2-methylphenyl)-4,4-dimethylpiperidin-3-one
CID 117025193
3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbonitrile
CID 117013006
2-(4-chloro-2-methylphenyl)-1,3-dihydroisoindole
CID 954409
3-amino-1-(5-chloro-2-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 107325093
3-amino-1-(4-ethylphenyl)pyrrolidine-3-carbonitrile
CID 117012971
1-(4-chloro-2-methylphenyl)-N,3,3-trimethylpiperidin-4-amine
CID 117024465
5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 62930587
1-(5-chloro-2-methylphenyl)-3,3-difluoropyrrolidine
CID 117007615
3-amino-1-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117011884
4-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
CID 103868188

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-chloro-2-methylphenyl)pyrrolidine-3-carbonitrile?
The IUPAC name of 3-amino-1-(4-chloro-2-methylphenyl)pyrrolidine-3-carbonitrile (CID 117012987) is 3-amino-1-(4-chloro-2-methylphenyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for 3-amino-1-(4-chloro-2-methylphenyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for 3-amino-1-(4-chloro-2-methylphenyl)pyrrolidine-3-carbonitrile is Cc1cc(Cl)ccc1N1CCC(N)(C#N)C1.
What is the InChIKey of 3-amino-1-(4-chloro-2-methylphenyl)pyrrolidine-3-carbonitrile?
The InChIKey is SSSVYURTHKMMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-9-6-10(13)2-3-11(9)16-5-4-12(15,7-14)8-16/h2-3,6H,4-5,8,15H2,1H3.
What are the key properties of 3-amino-1-(4-chloro-2-methylphenyl)pyrrolidine-3-carbonitrile?
3-amino-1-(4-chloro-2-methylphenyl)pyrrolidine-3-carbonitrile has a molecular weight of 235.72 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-chloro-2-methylphenyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 117012987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).