(2S)-3-methyl-2-(4-methylphenyl)butanenitrile

C12H15N — CID 40768189

IUPAC(2S)-3-methyl-2-(4-methylphenyl)butanenitrile
SMILESCc1ccc([C@@H](C#N)C(C)C)cc1
InChIInChI=1S/C12H15N/c1-9(2)12(8-13)11-6-4-10(3)5-7-11/h4-7,9,12H,1-3H3/t12-/m0/s1
InChIKeySRXSTBQSNGRISM-LBPRGKRZSA-N
MW173.26 g/mol
LogP3.26
Rot. Bonds2

About (2S)-3-methyl-2-(4-methylphenyl)butanenitrile

(2S)-3-methyl-2-(4-methylphenyl)butanenitrile (PubChem CID 40768189) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is (2S)-3-methyl-2-(4-methylphenyl)butanenitrile.

Molecular Properties

Compound Name(2S)-3-methyl-2-(4-methylphenyl)butanenitrile
PubChem CID40768189
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name(2S)-3-methyl-2-(4-methylphenyl)butanenitrile
SMILESCc1ccc([C@@H](C#N)C(C)C)cc1
InChIInChI=1S/C12H15N/c1-9(2)12(8-13)11-6-4-10(3)5-7-11/h4-7,9,12H,1-3H3/t12-/m0/s1
InChIKeySRXSTBQSNGRISM-LBPRGKRZSA-N
XLogP3.26
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(4-methylphenyl)butanenitrile?
The IUPAC name of (2S)-3-methyl-2-(4-methylphenyl)butanenitrile (CID 40768189) is (2S)-3-methyl-2-(4-methylphenyl)butanenitrile.
What is the SMILES notation for (2S)-3-methyl-2-(4-methylphenyl)butanenitrile?
The canonical SMILES for (2S)-3-methyl-2-(4-methylphenyl)butanenitrile is Cc1ccc([C@@H](C#N)C(C)C)cc1.
What is the InChIKey of (2S)-3-methyl-2-(4-methylphenyl)butanenitrile?
The InChIKey is SRXSTBQSNGRISM-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15N/c1-9(2)12(8-13)11-6-4-10(3)5-7-11/h4-7,9,12H,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(4-methylphenyl)butanenitrile?
(2S)-3-methyl-2-(4-methylphenyl)butanenitrile has a molecular weight of 173.26 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(4-methylphenyl)butanenitrile is sourced from PubChem (CID 40768189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).