2-[(4-cyanophenyl)methylamino]-3,3-dimethylbutanamide

C14H19N3O — CID 119124792

IUPAC2-[(4-cyanophenyl)methylamino]-3,3-dimethylbutanamide
SMILESCC(C)(C)C(NCc1ccc(C#N)cc1)C(N)=O
InChIInChI=1S/C14H19N3O/c1-14(2,3)12(13(16)18)17-9-11-6-4-10(8-15)5-7-11/h4-7,12,17H,9H2,1-3H3,(H2,16,18)
InChIKeyDUFTVSHHEOOMLT-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.55
Rot. Bonds4

About 2-[(4-cyanophenyl)methylamino]-3,3-dimethylbutanamide

2-[(4-cyanophenyl)methylamino]-3,3-dimethylbutanamide (PubChem CID 119124792) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylamino]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylamino]-3,3-dimethylbutanamide
PubChem CID119124792
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-[(4-cyanophenyl)methylamino]-3,3-dimethylbutanamide
SMILESCC(C)(C)C(NCc1ccc(C#N)cc1)C(N)=O
InChIInChI=1S/C14H19N3O/c1-14(2,3)12(13(16)18)17-9-11-6-4-10(8-15)5-7-11/h4-7,12,17H,9H2,1-3H3,(H2,16,18)
InChIKeyDUFTVSHHEOOMLT-UHFFFAOYSA-N
XLogP1.55
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)methylamino]-3,3-dimethylbutanamide
CID 119124787
2-[(4-cyanophenyl)methylamino]-N-methylpropanamide
CID 60918903
(2R)-2-[(4-cyanophenyl)methylamino]-N-methylpropanamide
CID 93355745
2-[(3-bromo-4-fluorophenyl)methylamino]-3,3-dimethylbutanamide
CID 119124785
methyl 3-[(4-cyanophenyl)methylamino]-2-methylbutanoate
CID 79391314
2-[(3-chlorophenyl)methylamino]-3,3-dimethylbutanamide
CID 119127733
4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzonitrile
CID 79254098
(2R)-2-[(4-bromo-3-nitrophenyl)methylamino]-3,3-dimethylbutanamide
CID 100649732
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
2-[(3-fluoro-4-methoxyphenyl)methylamino]-3,3-dimethylbutanamide
CID 119127723
2-[(4-cyanophenyl)methylsulfonylamino]-3,3-dimethylbutanoic acid
CID 43468038
N-butyl-2-[(4-cyanophenyl)methylamino]propanamide
CID 54936803

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylamino]-3,3-dimethylbutanamide?
The IUPAC name of 2-[(4-cyanophenyl)methylamino]-3,3-dimethylbutanamide (CID 119124792) is 2-[(4-cyanophenyl)methylamino]-3,3-dimethylbutanamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylamino]-3,3-dimethylbutanamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylamino]-3,3-dimethylbutanamide is CC(C)(C)C(NCc1ccc(C#N)cc1)C(N)=O.
What is the InChIKey of 2-[(4-cyanophenyl)methylamino]-3,3-dimethylbutanamide?
The InChIKey is DUFTVSHHEOOMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-14(2,3)12(13(16)18)17-9-11-6-4-10(8-15)5-7-11/h4-7,12,17H,9H2,1-3H3,(H2,16,18).
What are the key properties of 2-[(4-cyanophenyl)methylamino]-3,3-dimethylbutanamide?
2-[(4-cyanophenyl)methylamino]-3,3-dimethylbutanamide has a molecular weight of 245.33 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylamino]-3,3-dimethylbutanamide is sourced from PubChem (CID 119124792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).