N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide

C14H18N2O — CID 55021427

IUPACN-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C14H18N2O/c1-14(2,3)10-13(17)16-12-6-4-11(5-7-12)8-9-15/h4-7H,8,10H2,1-3H3,(H,16,17)
InChIKeyBZOXEBOHSZVIBP-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.13
Rot. Bonds3

About N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide

N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide (PubChem CID 55021427) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide
PubChem CID55021427
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC NameN-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C14H18N2O/c1-14(2,3)10-13(17)16-12-6-4-11(5-7-12)8-9-15/h4-7H,8,10H2,1-3H3,(H,16,17)
InChIKeyBZOXEBOHSZVIBP-UHFFFAOYSA-N
XLogP3.13
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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

N-[4-(cyanomethyl)phenyl]-3,3,3-trifluoropropanamide
CID 60731315
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
2-(4-acetamidophenyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 26375554
2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 62822305
N-[4-(cyanomethyl)phenyl]-2-phenylacetamide
CID 674697
N-[4-(2-bromoethyl)phenyl]-3,3-dimethylbutanamide
CID 114310364
4-tert-butyl-N-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]benzamide
CID 26374575
N-[4-(cyanomethyl)phenyl]-2-(4-sulfanylphenyl)acetamide
CID 107028125
N-[4-(cyanomethyl)phenyl]-2-(ethylamino)-2-methylpropanamide
CID 62832358
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 8860626
N-[4-(cyanomethyl)phenyl]-2-(3-methylanilino)acetamide
CID 51202790
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 9060900

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide (CID 55021427) is N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide?
The InChIKey is BZOXEBOHSZVIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-14(2,3)10-13(17)16-12-6-4-11(5-7-12)8-9-15/h4-7H,8,10H2,1-3H3,(H,16,17).
What are the key properties of N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide?
N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide has a molecular weight of 230.31 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 55021427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).