2-[4-(cyanomethyl)anilino]-N-pentan-3-ylpropanamide

C16H23N3O — CID 60721067

IUPAC2-[4-(cyanomethyl)anilino]-N-pentan-3-ylpropanamide
SMILESCCC(CC)NC(=O)C(C)Nc1ccc(CC#N)cc1
InChIInChI=1S/C16H23N3O/c1-4-14(5-2)19-16(20)12(3)18-15-8-6-13(7-9-15)10-11-17/h6-9,12,14,18H,4-5,10H2,1-3H3,(H,19,20)
InChIKeyGGRNJYXKNFNAKQ-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.86
Rot. Bonds7

About 2-[4-(cyanomethyl)anilino]-N-pentan-3-ylpropanamide

2-[4-(cyanomethyl)anilino]-N-pentan-3-ylpropanamide (PubChem CID 60721067) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[4-(cyanomethyl)anilino]-N-pentan-3-ylpropanamide.

Molecular Properties

Compound Name2-[4-(cyanomethyl)anilino]-N-pentan-3-ylpropanamide
PubChem CID60721067
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-[4-(cyanomethyl)anilino]-N-pentan-3-ylpropanamide
SMILESCCC(CC)NC(=O)C(C)Nc1ccc(CC#N)cc1
InChIInChI=1S/C16H23N3O/c1-4-14(5-2)19-16(20)12(3)18-15-8-6-13(7-9-15)10-11-17/h6-9,12,14,18H,4-5,10H2,1-3H3,(H,19,20)
InChIKeyGGRNJYXKNFNAKQ-UHFFFAOYSA-N
XLogP2.86
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dicyanoanilino)-N-pentan-3-ylpropanamide
CID 107789169
2-[4-(cyanomethyl)anilino]-N-(3,4-dimethylphenyl)propanamide
CID 86919171
2-acetamido-N-[4-(cyanomethyl)phenyl]propanamide
CID 134052820
2-[4-(cyanomethyl)anilino]butanenitrile
CID 62303541
2-[4-(heptan-3-ylamino)phenyl]acetonitrile
CID 63944926
2-[4-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]phenyl]acetonitrile
CID 60661902
(2S)-2-amino-N-[4-(cyanomethyl)phenyl]butanamide
CID 79024375
2-(3-fluoro-4-methylanilino)-N-pentan-3-ylpropanamide
CID 43113139
2-[4-(3-methylbutan-2-ylamino)phenyl]acetonitrile
CID 43722269
(2S)-N-[4-(cyanomethyl)phenyl]-2-methylpentanamide
CID 94187740
2-anilino-N-(cyanomethyl)propanamide
CID 23467229
2-[[4-(cyanomethyl)benzoyl]amino]propanoic acid
CID 82178772

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyanomethyl)anilino]-N-pentan-3-ylpropanamide?
The IUPAC name of 2-[4-(cyanomethyl)anilino]-N-pentan-3-ylpropanamide (CID 60721067) is 2-[4-(cyanomethyl)anilino]-N-pentan-3-ylpropanamide.
What is the SMILES notation for 2-[4-(cyanomethyl)anilino]-N-pentan-3-ylpropanamide?
The canonical SMILES for 2-[4-(cyanomethyl)anilino]-N-pentan-3-ylpropanamide is CCC(CC)NC(=O)C(C)Nc1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-(cyanomethyl)anilino]-N-pentan-3-ylpropanamide?
The InChIKey is GGRNJYXKNFNAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-4-14(5-2)19-16(20)12(3)18-15-8-6-13(7-9-15)10-11-17/h6-9,12,14,18H,4-5,10H2,1-3H3,(H,19,20).
What are the key properties of 2-[4-(cyanomethyl)anilino]-N-pentan-3-ylpropanamide?
2-[4-(cyanomethyl)anilino]-N-pentan-3-ylpropanamide has a molecular weight of 273.38 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyanomethyl)anilino]-N-pentan-3-ylpropanamide is sourced from PubChem (CID 60721067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).