(2S)-N-[(R)-cyano-(2-methylphenyl)methyl]-2-methylbutanamide

C14H18N2O — CID 95172187

IUPAC(2S)-N-[(R)-cyano-(2-methylphenyl)methyl]-2-methylbutanamide
SMILESCC[C@H](C)C(=O)N[C@@H](C#N)c1ccccc1C
InChIInChI=1S/C14H18N2O/c1-4-10(2)14(17)16-13(9-15)12-8-6-5-7-11(12)3/h5-8,10,13H,4H2,1-3H3,(H,16,17)/t10-,13-/m0/s1
InChIKeyZSLZNQVOJHSMSY-GWCFXTLKSA-N
MW230.31 g/mol
LogP2.72
Rot. Bonds4

About (2S)-N-[(R)-cyano-(2-methylphenyl)methyl]-2-methylbutanamide

(2S)-N-[(R)-cyano-(2-methylphenyl)methyl]-2-methylbutanamide (PubChem CID 95172187) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is (2S)-N-[(R)-cyano-(2-methylphenyl)methyl]-2-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(R)-cyano-(2-methylphenyl)methyl]-2-methylbutanamide
PubChem CID95172187
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name(2S)-N-[(R)-cyano-(2-methylphenyl)methyl]-2-methylbutanamide
SMILESCC[C@H](C)C(=O)N[C@@H](C#N)c1ccccc1C
InChIInChI=1S/C14H18N2O/c1-4-10(2)14(17)16-13(9-15)12-8-6-5-7-11(12)3/h5-8,10,13H,4H2,1-3H3,(H,16,17)/t10-,13-/m0/s1
InChIKeyZSLZNQVOJHSMSY-GWCFXTLKSA-N
XLogP2.72
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-[(S)-cyano-(2-fluorophenyl)methyl]-2-methylbutanamide
CID 95617372
4-methyl-2-(2-methylphenyl)-3-oxohexanenitrile
CID 43156722
N-[cyano-(2-methylphenyl)methyl]-4-fluorobenzamide
CID 82123285
ethyl 2-[[cyano-(2-methylphenyl)methyl]amino]acetate
CID 112500735
3-[[cyano-(2-methylphenyl)methyl]amino]propanoic acid
CID 84817498
2-[hydroxy-(2-methylphenyl)methyl]butanenitrile
CID 79136882
N-[cyano-(2-methylphenyl)methyl]-3-fluorobenzamide
CID 82123284
N-[cyano-(2-methylphenyl)methyl]methanesulfonamide
CID 82114947
N-[(R)-cyano-(2-methylphenyl)methyl]-3-methoxythiophene-2-carboxamide
CID 96549404
2-methyl-3-(methylamino)-N-[3-methyl-1-(2-methylphenyl)butyl]propanamide
CID 119782823
N-[(S)-cyano-(2-methylphenyl)methyl]-2,5-dimethoxybenzamide
CID 95769630
(2R)-2-(2-hydroxyanilino)-2-(2-methylphenyl)acetonitrile
CID 100954414

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(R)-cyano-(2-methylphenyl)methyl]-2-methylbutanamide?
The IUPAC name of (2S)-N-[(R)-cyano-(2-methylphenyl)methyl]-2-methylbutanamide (CID 95172187) is (2S)-N-[(R)-cyano-(2-methylphenyl)methyl]-2-methylbutanamide.
What is the SMILES notation for (2S)-N-[(R)-cyano-(2-methylphenyl)methyl]-2-methylbutanamide?
The canonical SMILES for (2S)-N-[(R)-cyano-(2-methylphenyl)methyl]-2-methylbutanamide is CC[C@H](C)C(=O)N[C@@H](C#N)c1ccccc1C.
What is the InChIKey of (2S)-N-[(R)-cyano-(2-methylphenyl)methyl]-2-methylbutanamide?
The InChIKey is ZSLZNQVOJHSMSY-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H18N2O/c1-4-10(2)14(17)16-13(9-15)12-8-6-5-7-11(12)3/h5-8,10,13H,4H2,1-3H3,(H,16,17)/t10-,13-/m0/s1.
What are the key properties of (2S)-N-[(R)-cyano-(2-methylphenyl)methyl]-2-methylbutanamide?
(2S)-N-[(R)-cyano-(2-methylphenyl)methyl]-2-methylbutanamide has a molecular weight of 230.31 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(R)-cyano-(2-methylphenyl)methyl]-2-methylbutanamide is sourced from PubChem (CID 95172187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).