2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methylbenzamide

C13H18BrNO3 — CID 103855412

IUPAC2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methylbenzamide
SMILESCOCC(CCO)NC(=O)c1cccc(C)c1Br
InChIInChI=1S/C13H18BrNO3/c1-9-4-3-5-11(12(9)14)13(17)15-10(6-7-16)8-18-2/h3-5,10,16H,6-8H2,1-2H3,(H,15,17)
InChIKeyPDOKKTSWNTUXTM-UHFFFAOYSA-N
MW316.19 g/mol
LogP1.88
Rot. Bonds6

About 2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methylbenzamide

2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methylbenzamide (PubChem CID 103855412) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is 2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methylbenzamide
PubChem CID103855412
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methylbenzamide
SMILESCOCC(CCO)NC(=O)c1cccc(C)c1Br
InChIInChI=1S/C13H18BrNO3/c1-9-4-3-5-11(12(9)14)13(17)15-10(6-7-16)8-18-2/h3-5,10,16H,6-8H2,1-2H3,(H,15,17)
InChIKeyPDOKKTSWNTUXTM-UHFFFAOYSA-N
XLogP1.88
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-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

N-(4-hydroxy-1-methoxybutan-2-yl)-2-iodo-3-methylbenzamide
CID 103851034
3-amino-N-(4-hydroxy-1-methoxybutan-2-yl)-2-methylbenzamide
CID 106152007
4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-2-methylbenzamide
CID 103799241
2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)furan-3-carboxamide
CID 106899013
2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide
CID 105342980
N-(1-bromo-3-methoxypropan-2-yl)-2,3-dimethylbenzamide
CID 106183783
2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-5-sulfanylbenzamide
CID 106162864
3-amino-2-ethoxy-N-(4-hydroxy-1-methoxybutan-2-yl)benzamide
CID 106151929
3-[(2-bromo-3-methylbenzoyl)amino]pentanoic acid
CID 107981531
2-bromo-N-(2-hydroxyethoxy)-3-methylbenzamide
CID 166001059
N-(1-amino-3-methoxypropan-2-yl)-2,3-dimethylbenzamide
CID 106180025
2-bromo-N-(4-chlorobutan-2-yl)-3-methylbenzamide
CID 107984013

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methylbenzamide?
The IUPAC name of 2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methylbenzamide (CID 103855412) is 2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methylbenzamide.
What is the SMILES notation for 2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methylbenzamide?
The canonical SMILES for 2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methylbenzamide is COCC(CCO)NC(=O)c1cccc(C)c1Br.
What is the InChIKey of 2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methylbenzamide?
The InChIKey is PDOKKTSWNTUXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-9-4-3-5-11(12(9)14)13(17)15-10(6-7-16)8-18-2/h3-5,10,16H,6-8H2,1-2H3,(H,15,17).
What are the key properties of 2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methylbenzamide?
2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methylbenzamide has a molecular weight of 316.19 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methylbenzamide is sourced from PubChem (CID 103855412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).