(3S)-3-(2-methylphenyl)-3-piperazin-1-ylpropanenitrile

C14H19N3 — CID 171306230

IUPAC(3S)-3-(2-methylphenyl)-3-piperazin-1-ylpropanenitrile
SMILESCc1ccccc1[C@H](CC#N)N1CCNCC1
InChIInChI=1S/C14H19N3/c1-12-4-2-3-5-13(12)14(6-7-15)17-10-8-16-9-11-17/h2-5,14,16H,6,8-11H2,1H3/t14-/m0/s1
InChIKeyYTMUOSUWVMVVAL-AWEZNQCLSA-N
MW229.33 g/mol
LogP1.86
Rot. Bonds3

About (3S)-3-(2-methylphenyl)-3-piperazin-1-ylpropanenitrile

(3S)-3-(2-methylphenyl)-3-piperazin-1-ylpropanenitrile (PubChem CID 171306230) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is (3S)-3-(2-methylphenyl)-3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name(3S)-3-(2-methylphenyl)-3-piperazin-1-ylpropanenitrile
PubChem CID171306230
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name(3S)-3-(2-methylphenyl)-3-piperazin-1-ylpropanenitrile
SMILESCc1ccccc1[C@H](CC#N)N1CCNCC1
InChIInChI=1S/C14H19N3/c1-12-4-2-3-5-13(12)14(6-7-15)17-10-8-16-9-11-17/h2-5,14,16H,6,8-11H2,1H3/t14-/m0/s1
InChIKeyYTMUOSUWVMVVAL-AWEZNQCLSA-N
XLogP1.86
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(2,6-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306027
1-[(1R)-1-(2-methylphenyl)propyl]piperazine
CID 92754595
(3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306004
(3S)-3-(4-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305920
(3R)-3-(1-benzothiophen-3-yl)-3-piperazin-1-ylpropanenitrile
CID 171306801
(3S)-3-(3-chloro-2-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306208
(3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305864
(3S)-3-(2-bromo-3-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306035
(3R)-3-(2-amino-3-pyridinyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307032
(3R)-3-piperazin-1-yl-3-pyridin-2-ylpropanenitrile
CID 131380962
(3R)-3-(4-hydroxy-3,5-dimethylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306803
(3R)-3-(5-bromo-4-methylthiophen-2-yl)-3-piperazin-1-ylpropanenitrile
CID 171306721

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methylphenyl)-3-piperazin-1-ylpropanenitrile?
The IUPAC name of (3S)-3-(2-methylphenyl)-3-piperazin-1-ylpropanenitrile (CID 171306230) is (3S)-3-(2-methylphenyl)-3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for (3S)-3-(2-methylphenyl)-3-piperazin-1-ylpropanenitrile?
The canonical SMILES for (3S)-3-(2-methylphenyl)-3-piperazin-1-ylpropanenitrile is Cc1ccccc1[C@H](CC#N)N1CCNCC1.
What is the InChIKey of (3S)-3-(2-methylphenyl)-3-piperazin-1-ylpropanenitrile?
The InChIKey is YTMUOSUWVMVVAL-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H19N3/c1-12-4-2-3-5-13(12)14(6-7-15)17-10-8-16-9-11-17/h2-5,14,16H,6,8-11H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-3-(2-methylphenyl)-3-piperazin-1-ylpropanenitrile?
(3S)-3-(2-methylphenyl)-3-piperazin-1-ylpropanenitrile has a molecular weight of 229.33 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methylphenyl)-3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 171306230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).