(2S)-2-cyano-2-methyl-3-(4-methylphenyl)propanamide

C12H14N2O — CID 135070545

IUPAC(2S)-2-cyano-2-methyl-3-(4-methylphenyl)propanamide
SMILESCc1ccc(C[C@@](C)(C#N)C(N)=O)cc1
InChIInChI=1S/C12H14N2O/c1-9-3-5-10(6-4-9)7-12(2,8-13)11(14)15/h3-6H,7H2,1-2H3,(H2,14,15)/t12-/m0/s1
InChIKeyKOXZTLMUEXBQMB-LBPRGKRZSA-N
MW202.26 g/mol
LogP1.55
Rot. Bonds3

About (2S)-2-cyano-2-methyl-3-(4-methylphenyl)propanamide

(2S)-2-cyano-2-methyl-3-(4-methylphenyl)propanamide (PubChem CID 135070545) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is (2S)-2-cyano-2-methyl-3-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-cyano-2-methyl-3-(4-methylphenyl)propanamide
PubChem CID135070545
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name(2S)-2-cyano-2-methyl-3-(4-methylphenyl)propanamide
SMILESCc1ccc(C[C@@](C)(C#N)C(N)=O)cc1
InChIInChI=1S/C12H14N2O/c1-9-3-5-10(6-4-9)7-12(2,8-13)11(14)15/h3-6H,7H2,1-2H3,(H2,14,15)/t12-/m0/s1
InChIKeyKOXZTLMUEXBQMB-LBPRGKRZSA-N
XLogP1.55
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1,3-benzodioxol-5-yl)-2-cyano-2-methylpropanamide
CID 135070357
2-methyl-2-[(4-methylphenyl)methyl]butanenitrile
CID 65376608
[2,2-dimethyl-3-(4-methylphenyl)propyl]urea
CID 20825966
2-hydrazinyl-2-methyl-3-(4-methylphenyl)propanenitrile
CID 82125509
methyl 2-cyano-2-methyl-3-phenylpropanoate
CID 11790291
2-cyano-3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 82127435
3,3-dimethyl-4-(4-methylphenyl)butan-2-one
CID 15767343
4-(2-cyano-2-methylpropyl)benzoic acid
CID 82111028
2-cyano-3-(4-methylphenyl)propanamide
CID 121217853
(2S)-2-methyl-3-(4-methylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanamide
CID 58241665
acetonitrile;4-methylbenzoic acid
CID 174694292
4-[2,2-dimethyl-3-(4-methylphenyl)propyl]aniline
CID 170390648

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-2-methyl-3-(4-methylphenyl)propanamide?
The IUPAC name of (2S)-2-cyano-2-methyl-3-(4-methylphenyl)propanamide (CID 135070545) is (2S)-2-cyano-2-methyl-3-(4-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-cyano-2-methyl-3-(4-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-cyano-2-methyl-3-(4-methylphenyl)propanamide is Cc1ccc(C[C@@](C)(C#N)C(N)=O)cc1.
What is the InChIKey of (2S)-2-cyano-2-methyl-3-(4-methylphenyl)propanamide?
The InChIKey is KOXZTLMUEXBQMB-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H14N2O/c1-9-3-5-10(6-4-9)7-12(2,8-13)11(14)15/h3-6H,7H2,1-2H3,(H2,14,15)/t12-/m0/s1.
What are the key properties of (2S)-2-cyano-2-methyl-3-(4-methylphenyl)propanamide?
(2S)-2-cyano-2-methyl-3-(4-methylphenyl)propanamide has a molecular weight of 202.26 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-2-methyl-3-(4-methylphenyl)propanamide is sourced from PubChem (CID 135070545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).