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

C14H18ClN3 — CID 43367389

IUPAC3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanenitrile
SMILESCC(C#N)CN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H18ClN3/c1-12(10-16)11-17-6-8-18(9-7-17)14-4-2-13(15)3-5-14/h2-5,12H,6-9,11H2,1H3
InChIKeyBNSYRDQMOOSSMA-UHFFFAOYSA-N
MW263.77 g/mol
LogP2.62
Rot. Bonds3

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

3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanenitrile (PubChem CID 43367389) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanenitrile
PubChem CID43367389
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanenitrile
SMILESCC(C#N)CN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H18ClN3/c1-12(10-16)11-17-6-8-18(9-7-17)14-4-2-13(15)3-5-14/h2-5,12H,6-9,11H2,1H3
InChIKeyBNSYRDQMOOSSMA-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 21388286
1-(4-chlorophenyl)-4-(2-methyl-3-methylsulfonylpropyl)piperazine
CID 75379331
1-(4-chlorophenyl)-4-(4-methylpentyl)piperazine
CID 59966261
1-(4-chlorophenyl)-4-[(2S)-2,6-dimethylhept-5-enyl]piperazine
CID 782883
1-(2-chloroethyl)-4-(4-chlorophenyl)piperazine;dihydrochloride
CID 11461707
4-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylbutan-1-amine
CID 81079308
1-[4-(4-chlorophenyl)piperazin-1-yl]but-3-en-2-ol
CID 90407356
4-[4-(4-chlorophenyl)piperazin-1-yl]-N,3,3-trimethylbutan-2-amine
CID 66453832
1-[4-(4-chlorophenyl)piperazin-1-yl]-4-methoxybutan-2-amine
CID 62477828
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 3583119
4-[4-[2-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]phenol
CID 110884687
(2S)-2-methyl-3-morpholin-4-ylpropanenitrile
CID 39161429

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanenitrile?
The IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanenitrile (CID 43367389) is 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanenitrile is CC(C#N)CN1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanenitrile?
The InChIKey is BNSYRDQMOOSSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-12(10-16)11-17-6-8-18(9-7-17)14-4-2-13(15)3-5-14/h2-5,12H,6-9,11H2,1H3.
What are the key properties of 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanenitrile?
3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanenitrile has a molecular weight of 263.77 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 43367389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).