2-[(4-chlorophenyl)methyl-propylamino]acetonitrile

C12H15ClN2 — CID 12861903

IUPAC2-[(4-chlorophenyl)methyl-propylamino]acetonitrile
SMILESCCCN(CC#N)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2/c1-2-8-15(9-7-14)10-11-3-5-12(13)6-4-11/h3-6H,2,8-10H2,1H3
InChIKeyPRMSDHWMDBFKPU-UHFFFAOYSA-N
MW222.72 g/mol
LogP3.08
Rot. Bonds5

About 2-[(4-chlorophenyl)methyl-propylamino]acetonitrile

2-[(4-chlorophenyl)methyl-propylamino]acetonitrile (PubChem CID 12861903) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-propylamino]acetonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-propylamino]acetonitrile
PubChem CID12861903
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name2-[(4-chlorophenyl)methyl-propylamino]acetonitrile
SMILESCCCN(CC#N)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2/c1-2-8-15(9-7-14)10-11-3-5-12(13)6-4-11/h3-6H,2,8-10H2,1H3
InChIKeyPRMSDHWMDBFKPU-UHFFFAOYSA-N
XLogP3.08
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-propylamino]acetonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methyl-propylamino]acetonitrile (CID 12861903) is 2-[(4-chlorophenyl)methyl-propylamino]acetonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-propylamino]acetonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-propylamino]acetonitrile is CCCN(CC#N)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-propylamino]acetonitrile?
The InChIKey is PRMSDHWMDBFKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c1-2-8-15(9-7-14)10-11-3-5-12(13)6-4-11/h3-6H,2,8-10H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methyl-propylamino]acetonitrile?
2-[(4-chlorophenyl)methyl-propylamino]acetonitrile has a molecular weight of 222.72 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-propylamino]acetonitrile is sourced from PubChem (CID 12861903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).