N-(4-bromo-2,6-dimethylphenyl)-2-cyano-2-methylbutanamide

C14H17BrN2O — CID 113270169

IUPACN-(4-bromo-2,6-dimethylphenyl)-2-cyano-2-methylbutanamide
SMILESCCC(C)(C#N)C(=O)Nc1c(C)cc(Br)cc1C
InChIInChI=1S/C14H17BrN2O/c1-5-14(4,8-16)13(18)17-12-9(2)6-11(15)7-10(12)3/h6-7H,5H2,1-4H3,(H,17,18)
InChIKeyKBSNBVUBLVGQCD-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.94
Rot. Bonds3

About N-(4-bromo-2,6-dimethylphenyl)-2-cyano-2-methylbutanamide

N-(4-bromo-2,6-dimethylphenyl)-2-cyano-2-methylbutanamide (PubChem CID 113270169) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is N-(4-bromo-2,6-dimethylphenyl)-2-cyano-2-methylbutanamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-dimethylphenyl)-2-cyano-2-methylbutanamide
PubChem CID113270169
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC NameN-(4-bromo-2,6-dimethylphenyl)-2-cyano-2-methylbutanamide
SMILESCCC(C)(C#N)C(=O)Nc1c(C)cc(Br)cc1C
InChIInChI=1S/C14H17BrN2O/c1-5-14(4,8-16)13(18)17-12-9(2)6-11(15)7-10(12)3/h6-7H,5H2,1-4H3,(H,17,18)
InChIKeyKBSNBVUBLVGQCD-UHFFFAOYSA-N
XLogP3.94
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(4-bromo-2,6-dimethylphenyl)-2-cyano-2-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-bromo-4-methylphenyl)-2-cyano-2-methylbutanamide
CID 114291509
2-cyano-N-(2,6-difluoro-3-methylphenyl)-2-methylbutanamide
CID 82818028
2-cyano-N-(2,5-dibromophenyl)-2-methylbutanamide
CID 114291248
N-(4-bromo-2,6-dimethylphenyl)-3-chloro-2,2-dimethylpropanamide
CID 63681085
2-cyano-N-(2,6-dichloro-3-methylphenyl)-2-methylbutanamide
CID 114290912
N-(4-bromo-2,6-dimethylphenyl)-2-methoxy-2-methylpropanamide
CID 103020703
N-(4-bromo-2,6-dimethylphenyl)-2,2,2-trichloroacetamide
CID 880666
2-cyano-N-(3,5-dichlorophenyl)-2-methylbutanamide
CID 13475373
2-cyano-N-hydroxy-2-methylbutanamide
CID 127007084
2-cyano-2-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]butanamide
CID 114291644
1-(4-bromo-2,6-dimethylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894509
2-cyano-2-methyl-N-pyrimidin-2-ylbutanamide
CID 114291024

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-2-cyano-2-methylbutanamide?
The IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-2-cyano-2-methylbutanamide (CID 113270169) is N-(4-bromo-2,6-dimethylphenyl)-2-cyano-2-methylbutanamide.
What is the SMILES notation for N-(4-bromo-2,6-dimethylphenyl)-2-cyano-2-methylbutanamide?
The canonical SMILES for N-(4-bromo-2,6-dimethylphenyl)-2-cyano-2-methylbutanamide is CCC(C)(C#N)C(=O)Nc1c(C)cc(Br)cc1C.
What is the InChIKey of N-(4-bromo-2,6-dimethylphenyl)-2-cyano-2-methylbutanamide?
The InChIKey is KBSNBVUBLVGQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-5-14(4,8-16)13(18)17-12-9(2)6-11(15)7-10(12)3/h6-7H,5H2,1-4H3,(H,17,18).
What are the key properties of N-(4-bromo-2,6-dimethylphenyl)-2-cyano-2-methylbutanamide?
N-(4-bromo-2,6-dimethylphenyl)-2-cyano-2-methylbutanamide has a molecular weight of 309.21 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-dimethylphenyl)-2-cyano-2-methylbutanamide is sourced from PubChem (CID 113270169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).