(3S)-3-(3-methylphenyl)butanenitrile

C11H13N — CID 102340136

IUPAC(3S)-3-(3-methylphenyl)butanenitrile
SMILESCc1cccc([C@@H](C)CC#N)c1
InChIInChI=1S/C11H13N/c1-9-4-3-5-11(8-9)10(2)6-7-12/h3-5,8,10H,6H2,1-2H3/t10-/m0/s1
InChIKeyIXOVKTWIBYKMRE-JTQLQIEISA-N
MW159.23 g/mol
LogP3.01
Rot. Bonds2

About (3S)-3-(3-methylphenyl)butanenitrile

(3S)-3-(3-methylphenyl)butanenitrile (PubChem CID 102340136) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is (3S)-3-(3-methylphenyl)butanenitrile.

Molecular Properties

Compound Name(3S)-3-(3-methylphenyl)butanenitrile
PubChem CID102340136
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name(3S)-3-(3-methylphenyl)butanenitrile
SMILESCc1cccc([C@@H](C)CC#N)c1
InChIInChI=1S/C11H13N/c1-9-4-3-5-11(8-9)10(2)6-7-12/h3-5,8,10H,6H2,1-2H3/t10-/m0/s1
InChIKeyIXOVKTWIBYKMRE-JTQLQIEISA-N
XLogP3.01
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-methylphenyl)pentanedinitrile
CID 20546281
4-methyl-3-(3-methylphenyl)pentanenitrile
CID 83684447
3-(3-hydroxyphenyl)butanenitrile
CID 77440133
(3S)-3-amino-3-(3-methylphenyl)propanenitrile;hydrochloride
CID 171260081
(3R)-3-(3-methoxyphenyl)butanenitrile
CID 102340141
2-(3-methylphenyl)propan-1-ol
CID 21478686
2,2-bis(3-methylphenyl)acetonitrile
CID 71128021
4-(3-methylphenyl)pentan-2-amine
CID 64719404
1-(1-methoxypropan-2-yl)-3-methylbenzene
CID 88998801
3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanenitrile
CID 81360357
1-[(2S)-hexan-2-yl]-3-methylbenzene
CID 177146416
(2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile
CID 12717592

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-methylphenyl)butanenitrile?
The IUPAC name of (3S)-3-(3-methylphenyl)butanenitrile (CID 102340136) is (3S)-3-(3-methylphenyl)butanenitrile.
What is the SMILES notation for (3S)-3-(3-methylphenyl)butanenitrile?
The canonical SMILES for (3S)-3-(3-methylphenyl)butanenitrile is Cc1cccc([C@@H](C)CC#N)c1.
What is the InChIKey of (3S)-3-(3-methylphenyl)butanenitrile?
The InChIKey is IXOVKTWIBYKMRE-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13N/c1-9-4-3-5-11(8-9)10(2)6-7-12/h3-5,8,10H,6H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-3-(3-methylphenyl)butanenitrile?
(3S)-3-(3-methylphenyl)butanenitrile has a molecular weight of 159.23 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-methylphenyl)butanenitrile is sourced from PubChem (CID 102340136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).