3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propanenitrile

C14H18ClN3 — CID 54856451

IUPAC3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C14H18ClN3/c15-14-5-2-1-4-13(14)12-18-10-8-17(9-11-18)7-3-6-16/h1-2,4-5H,3,7-12H2
InChIKeyWOBTUHJEFYWODC-UHFFFAOYSA-N
MW263.77 g/mol
LogP2.37
Rot. Bonds4

About 3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propanenitrile

3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propanenitrile (PubChem CID 54856451) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propanenitrile
PubChem CID54856451
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C14H18ClN3/c15-14-5-2-1-4-13(14)12-18-10-8-17(9-11-18)7-3-6-16/h1-2,4-5H,3,7-12H2
InChIKeyWOBTUHJEFYWODC-UHFFFAOYSA-N
XLogP2.37
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propanenitrile 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

3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile
CID 131217924
1-[(2-chlorophenyl)methyl]azepane
CID 17017924
1-[(2-chlorophenyl)methyl]-4-sulfanylpiperazine
CID 135200099
1-[(2-chlorophenyl)methyl]-4-phenylpiperazine
CID 765042
1-[(2-chlorophenyl)methyl]-3-methylimidazolidine
CID 129042674
3-[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperazin-1-yl]propanenitrile
CID 117045115
4-[4-(2-chlorophenyl)piperazin-1-yl]butanenitrile
CID 43086163
1-(4-chlorophenyl)-4-[(2-chlorophenyl)methyl]piperazine
CID 764693
5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 133493072
1-[(2-chlorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroquinoxaline
CID 170156297
3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanenitrile
CID 51075570
3-[4-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856256

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propanenitrile (CID 54856451) is 3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propanenitrile is N#CCCN1CCN(Cc2ccccc2Cl)CC1.
What is the InChIKey of 3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propanenitrile?
The InChIKey is WOBTUHJEFYWODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c15-14-5-2-1-4-13(14)12-18-10-8-17(9-11-18)7-3-6-16/h1-2,4-5H,3,7-12H2.
What are the key properties of 3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propanenitrile?
3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propanenitrile has a molecular weight of 263.77 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 54856451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).