3-bromo-N-(3,3-dimethylbutan-2-yl)-5-methylbenzamide

C14H20BrNO — CID 104853017

IUPAC3-bromo-N-(3,3-dimethylbutan-2-yl)-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NC(C)C(C)(C)C)c1
InChIInChI=1S/C14H20BrNO/c1-9-6-11(8-12(15)7-9)13(17)16-10(2)14(3,4)5/h6-8,10H,1-5H3,(H,16,17)
InChIKeyFAIDZRWOCIHUPD-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.92
Rot. Bonds2

About 3-bromo-N-(3,3-dimethylbutan-2-yl)-5-methylbenzamide

3-bromo-N-(3,3-dimethylbutan-2-yl)-5-methylbenzamide (PubChem CID 104853017) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 3-bromo-N-(3,3-dimethylbutan-2-yl)-5-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(3,3-dimethylbutan-2-yl)-5-methylbenzamide
PubChem CID104853017
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name3-bromo-N-(3,3-dimethylbutan-2-yl)-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NC(C)C(C)(C)C)c1
InChIInChI=1S/C14H20BrNO/c1-9-6-11(8-12(15)7-9)13(17)16-10(2)14(3,4)5/h6-8,10H,1-5H3,(H,16,17)
InChIKeyFAIDZRWOCIHUPD-UHFFFAOYSA-N
XLogP3.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-bromo-N-(3,3-dimethylbutan-2-yl)-5-methylbenzamide 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

2-[(3-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 104850643
3-bromo-N-(3,3-dimethylbutan-2-yl)benzamide
CID 3434311
3-bromo-5-methyl-N-(3-methylpentan-2-yl)benzamide
CID 104852533
3-bromo-5-methyl-N-(2,3,3-trimethylbutyl)benzamide
CID 104852960
3-bromo-5-methyl-N-pentan-3-ylbenzamide
CID 104851702
3-bromo-5-methyl-N-(3-oxopentan-2-yl)benzamide
CID 104851606
3-bromo-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide
CID 99636875
3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-methylbenzamide
CID 104860295
3,5-dibromo-N-(3-methylbutan-2-yl)benzamide
CID 107980064
ethyl 2-[(3-bromo-5-methylbenzoyl)amino]propanoate
CID 104852542
3-bromo-5-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102906385
(2R)-2-[(3-bromo-5-methylbenzoyl)amino]-4-methylpentanoic acid
CID 113460489

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3,3-dimethylbutan-2-yl)-5-methylbenzamide?
The IUPAC name of 3-bromo-N-(3,3-dimethylbutan-2-yl)-5-methylbenzamide (CID 104853017) is 3-bromo-N-(3,3-dimethylbutan-2-yl)-5-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(3,3-dimethylbutan-2-yl)-5-methylbenzamide?
The canonical SMILES for 3-bromo-N-(3,3-dimethylbutan-2-yl)-5-methylbenzamide is Cc1cc(Br)cc(C(=O)NC(C)C(C)(C)C)c1.
What is the InChIKey of 3-bromo-N-(3,3-dimethylbutan-2-yl)-5-methylbenzamide?
The InChIKey is FAIDZRWOCIHUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-9-6-11(8-12(15)7-9)13(17)16-10(2)14(3,4)5/h6-8,10H,1-5H3,(H,16,17).
What are the key properties of 3-bromo-N-(3,3-dimethylbutan-2-yl)-5-methylbenzamide?
3-bromo-N-(3,3-dimethylbutan-2-yl)-5-methylbenzamide has a molecular weight of 298.22 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3,3-dimethylbutan-2-yl)-5-methylbenzamide is sourced from PubChem (CID 104853017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).