2-[[1-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]amino]acetonitrile

C13H16ClN3 — CID 117004666

IUPAC2-[[1-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]amino]acetonitrile
SMILESCc1ccc(N2CCC(NCC#N)C2)cc1Cl
InChIInChI=1S/C13H16ClN3/c1-10-2-3-12(8-13(10)14)17-7-4-11(9-17)16-6-5-15/h2-3,8,11,16H,4,6-7,9H2,1H3
InChIKeyGEPXNQJJAXEKBH-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.34
Rot. Bonds3

About 2-[[1-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]amino]acetonitrile

2-[[1-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]amino]acetonitrile (PubChem CID 117004666) has the molecular formula C13H16ClN3 and a molecular weight of 249.74 g/mol. Its IUPAC name is 2-[[1-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[1-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]amino]acetonitrile
PubChem CID117004666
Molecular FormulaC13H16ClN3
Molecular Weight249.74 g/mol
Exact Mass249.10
IUPAC Name2-[[1-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]amino]acetonitrile
SMILESCc1ccc(N2CCC(NCC#N)C2)cc1Cl
InChIInChI=1S/C13H16ClN3/c1-10-2-3-12(8-13(10)14)17-7-4-11(9-17)16-6-5-15/h2-3,8,11,16H,4,6-7,9H2,1H3
InChIKeyGEPXNQJJAXEKBH-UHFFFAOYSA-N
XLogP2.34
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]acetonitrile
CID 117004802
2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]acetonitrile
CID 117004659
2-[[1-(2,5-dimethylphenyl)pyrrolidin-3-yl]amino]acetonitrile
CID 117004643
1-(3-chloro-4-methylphenyl)piperidine-4-carbonitrile
CID 117003345
1-(4-bromo-3-chlorophenyl)-N-propylpyrrolidin-3-amine
CID 107613067
1-(4-bromo-3-chlorophenyl)-N-ethylpyrrolidin-3-amine
CID 107613078
2-[[1-(3,5-dimethylphenyl)piperidin-3-yl]amino]acetonitrile
CID 117004784
1-(3,4-dichlorophenyl)-N-methylpyrrolidin-3-amine
CID 60860458
2-[[1-(4-chloro-2-methylphenyl)piperidin-3-yl]amino]acetonitrile
CID 117004800
2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile
CID 112698427
1-[4-chloro-3-(trifluoromethyl)phenyl]-N-propylpyrrolidin-3-amine
CID 60860952
2-chloro-4-[4-(3,5-dimethoxyanilino)piperidin-1-yl]benzonitrile
CID 133337445

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]amino]acetonitrile?
The IUPAC name of 2-[[1-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]amino]acetonitrile (CID 117004666) is 2-[[1-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[1-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]amino]acetonitrile?
The canonical SMILES for 2-[[1-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]amino]acetonitrile is Cc1ccc(N2CCC(NCC#N)C2)cc1Cl.
What is the InChIKey of 2-[[1-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]amino]acetonitrile?
The InChIKey is GEPXNQJJAXEKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-10-2-3-12(8-13(10)14)17-7-4-11(9-17)16-6-5-15/h2-3,8,11,16H,4,6-7,9H2,1H3.
What are the key properties of 2-[[1-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]amino]acetonitrile?
2-[[1-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]amino]acetonitrile has a molecular weight of 249.74 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]amino]acetonitrile is sourced from PubChem (CID 117004666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).