(2S)-N-[4-(cyanomethyl)phenyl]-2-methylpentanamide

C14H18N2O — CID 94187740

IUPAC(2S)-N-[4-(cyanomethyl)phenyl]-2-methylpentanamide
SMILESCCC[C@H](C)C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C14H18N2O/c1-3-4-11(2)14(17)16-13-7-5-12(6-8-13)9-10-15/h5-8,11H,3-4,9H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyMBKKOXQWRIAAQJ-NSHDSACASA-N
MW230.31 g/mol
LogP3.13
Rot. Bonds5

About (2S)-N-[4-(cyanomethyl)phenyl]-2-methylpentanamide

(2S)-N-[4-(cyanomethyl)phenyl]-2-methylpentanamide (PubChem CID 94187740) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is (2S)-N-[4-(cyanomethyl)phenyl]-2-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[4-(cyanomethyl)phenyl]-2-methylpentanamide
PubChem CID94187740
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name(2S)-N-[4-(cyanomethyl)phenyl]-2-methylpentanamide
SMILESCCC[C@H](C)C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C14H18N2O/c1-3-4-11(2)14(17)16-13-7-5-12(6-8-13)9-10-15/h5-8,11H,3-4,9H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyMBKKOXQWRIAAQJ-NSHDSACASA-N
XLogP3.13
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[4-(cyanomethyl)phenyl]carbamoylamino]pentanoic acid
CID 62301370
N-[4-(bromomethyl)phenyl]-2-methylpentanamide
CID 114310848
(2S)-N-(4-acetamidophenyl)-2-methylpentanamide
CID 670216
N-[4-(cyanomethoxy)phenyl]-2-methylpentanamide
CID 43242605
N-(4-hydroxyphenyl)-2-methylpentanamide
CID 43210200
2-acetamido-N-[4-(cyanomethyl)phenyl]propanamide
CID 134052820
(2S)-2-amino-N-[4-(cyanomethyl)phenyl]butanamide
CID 79024375
2-methyl-N-phenylpentanamide
CID 4627801
N-[4-(cyanomethyl)phenyl]-2-phenylpropanamide
CID 104916745
1-[4-(cyanomethyl)phenyl]-3-(2-hydroxypentyl)urea
CID 111431240
N-methyl-4-(2-methylpentanoylamino)benzamide
CID 75981619
[amino-[4-(2-methylpentanoylamino)phenyl]methylidene]azanium
CID 21349582

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(cyanomethyl)phenyl]-2-methylpentanamide?
The IUPAC name of (2S)-N-[4-(cyanomethyl)phenyl]-2-methylpentanamide (CID 94187740) is (2S)-N-[4-(cyanomethyl)phenyl]-2-methylpentanamide.
What is the SMILES notation for (2S)-N-[4-(cyanomethyl)phenyl]-2-methylpentanamide?
The canonical SMILES for (2S)-N-[4-(cyanomethyl)phenyl]-2-methylpentanamide is CCC[C@H](C)C(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of (2S)-N-[4-(cyanomethyl)phenyl]-2-methylpentanamide?
The InChIKey is MBKKOXQWRIAAQJ-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N2O/c1-3-4-11(2)14(17)16-13-7-5-12(6-8-13)9-10-15/h5-8,11H,3-4,9H2,1-2H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-N-[4-(cyanomethyl)phenyl]-2-methylpentanamide?
(2S)-N-[4-(cyanomethyl)phenyl]-2-methylpentanamide has a molecular weight of 230.31 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(cyanomethyl)phenyl]-2-methylpentanamide is sourced from PubChem (CID 94187740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).