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

C14H18ClN3 — CID 60646822

IUPAC2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C14H18ClN3/c1-12(10-16)18-7-5-17(6-8-18)11-13-3-2-4-14(15)9-13/h2-4,9,12H,5-8,11H2,1H3
InChIKeyGIKWMFJLZPXKPO-UHFFFAOYSA-N
MW263.77 g/mol
LogP2.37
Rot. Bonds3

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

2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propanenitrile (PubChem CID 60646822) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propanenitrile
PubChem CID60646822
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C14H18ClN3/c1-12(10-16)18-7-5-17(6-8-18)11-13-3-2-4-14(15)9-13/h2-4,9,12H,5-8,11H2,1H3
InChIKeyGIKWMFJLZPXKPO-UHFFFAOYSA-N
XLogP2.37
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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

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Related Compounds

2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanenitrile
CID 60647650
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
4-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]piperidine
CID 106838072
1-[(3-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
CID 3133648
1-[(3-chlorophenyl)methyl]pyrrolidine;ethane;methanol
CID 145435843
3-(4-benzylpiperazin-1-yl)butanenitrile
CID 54946270
1-[(3-chlorophenyl)methyl]-4-methyl-1,4-diazepane
CID 764025
1-(2-bromoethyl)-4-[(3-chlorophenyl)methyl]piperazine
CID 80675337
(2R)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propanenitrile
CID 94265650
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
N-[(2R)-butan-2-yl]-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 9258777
1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propanenitrile (CID 60646822) is 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propanenitrile is CC(C#N)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propanenitrile?
The InChIKey is GIKWMFJLZPXKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-12(10-16)18-7-5-17(6-8-18)11-13-3-2-4-14(15)9-13/h2-4,9,12H,5-8,11H2,1H3.
What are the key properties of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propanenitrile?
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propanenitrile has a molecular weight of 263.77 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 60646822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).