2-cyano-N-[(3-cyanophenyl)methyl]-N,2-dimethylbutanamide

C15H17N3O — CID 114291466

IUPAC2-cyano-N-[(3-cyanophenyl)methyl]-N,2-dimethylbutanamide
SMILESCCC(C)(C#N)C(=O)N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C15H17N3O/c1-4-15(2,11-17)14(19)18(3)10-13-7-5-6-12(8-13)9-16/h5-8H,4,10H2,1-3H3
InChIKeyPFPSWJRSQINOOW-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.46
Rot. Bonds4

About 2-cyano-N-[(3-cyanophenyl)methyl]-N,2-dimethylbutanamide

2-cyano-N-[(3-cyanophenyl)methyl]-N,2-dimethylbutanamide (PubChem CID 114291466) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-cyano-N-[(3-cyanophenyl)methyl]-N,2-dimethylbutanamide.

Molecular Properties

Compound Name2-cyano-N-[(3-cyanophenyl)methyl]-N,2-dimethylbutanamide
PubChem CID114291466
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name2-cyano-N-[(3-cyanophenyl)methyl]-N,2-dimethylbutanamide
SMILESCCC(C)(C#N)C(=O)N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C15H17N3O/c1-4-15(2,11-17)14(19)18(3)10-13-7-5-6-12(8-13)9-16/h5-8H,4,10H2,1-3H3
InChIKeyPFPSWJRSQINOOW-UHFFFAOYSA-N
XLogP2.46
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
2-cyano-N-[(4-fluorophenyl)methyl]-N,2-dimethylbutanamide
CID 114291206
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 114897529
3-[[(2-hydroxy-2-methylbutyl)-methylamino]methyl]benzonitrile
CID 114493808
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate
CID 112617191
3-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid
CID 115428776
N-[(3-cyanophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 47161979
(2S)-2-amino-N-[(3-cyanophenyl)methyl]-N-methylpentanamide
CID 93370152
2,2,2-trifluoroethyl N-[(3-cyanophenyl)methyl]-N-methylcarbamate
CID 65168992
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(3-cyanophenyl)methyl]-N,2-dimethylbutanamide?
The IUPAC name of 2-cyano-N-[(3-cyanophenyl)methyl]-N,2-dimethylbutanamide (CID 114291466) is 2-cyano-N-[(3-cyanophenyl)methyl]-N,2-dimethylbutanamide.
What is the SMILES notation for 2-cyano-N-[(3-cyanophenyl)methyl]-N,2-dimethylbutanamide?
The canonical SMILES for 2-cyano-N-[(3-cyanophenyl)methyl]-N,2-dimethylbutanamide is CCC(C)(C#N)C(=O)N(C)Cc1cccc(C#N)c1.
What is the InChIKey of 2-cyano-N-[(3-cyanophenyl)methyl]-N,2-dimethylbutanamide?
The InChIKey is PFPSWJRSQINOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-4-15(2,11-17)14(19)18(3)10-13-7-5-6-12(8-13)9-16/h5-8H,4,10H2,1-3H3.
What are the key properties of 2-cyano-N-[(3-cyanophenyl)methyl]-N,2-dimethylbutanamide?
2-cyano-N-[(3-cyanophenyl)methyl]-N,2-dimethylbutanamide has a molecular weight of 255.32 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(3-cyanophenyl)methyl]-N,2-dimethylbutanamide is sourced from PubChem (CID 114291466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).