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

C13H18BrNO3 — CID 103799241

IUPAC4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-2-methylbenzamide
SMILESCOCC(CCO)NC(=O)c1ccc(Br)cc1C
InChIInChI=1S/C13H18BrNO3/c1-9-7-10(14)3-4-12(9)13(17)15-11(5-6-16)8-18-2/h3-4,7,11,16H,5-6,8H2,1-2H3,(H,15,17)
InChIKeyUDTCECGVYMTZFL-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.88
Rot. Bonds6

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

4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-2-methylbenzamide (PubChem CID 103799241) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-2-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-2-methylbenzamide
PubChem CID103799241
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-2-methylbenzamide
SMILESCOCC(CCO)NC(=O)c1ccc(Br)cc1C
InChIInChI=1S/C13H18BrNO3/c1-9-7-10(14)3-4-12(9)13(17)15-11(5-6-16)8-18-2/h3-4,7,11,16H,5-6,8H2,1-2H3,(H,15,17)
InChIKeyUDTCECGVYMTZFL-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 ≤ 500316.20
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methylbenzamide
CID 103855412
N-(4-bromo-1-methoxybutan-2-yl)-2,4-dimethylbenzamide
CID 114151279
5-bromo-N-(1-methoxybutan-2-yl)-2-methylbenzamide
CID 65311170
2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-5-sulfanylbenzamide
CID 106162864
2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)furan-3-carboxamide
CID 106899013
5-bromo-N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzamide
CID 114210719
N-(4-hydroxy-1-methoxybutan-2-yl)-2-iodo-3-methylbenzamide
CID 103851034
3-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-4-methylbenzamide
CID 113264488
2,5-dihydroxy-N-(4-hydroxy-1-methoxybutan-2-yl)benzamide
CID 114150801
4-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-2-iodobenzamide
CID 103799326
5-bromo-N-(4-chloro-1-methoxybutan-2-yl)-2-hydroxybenzamide
CID 106155756
2-chloro-5-hydroxy-N-(4-hydroxy-1-methoxybutan-2-yl)benzamide
CID 106153598

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-2-methylbenzamide?
The IUPAC name of 4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-2-methylbenzamide (CID 103799241) is 4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-2-methylbenzamide.
What is the SMILES notation for 4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-2-methylbenzamide?
The canonical SMILES for 4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-2-methylbenzamide is COCC(CCO)NC(=O)c1ccc(Br)cc1C.
What is the InChIKey of 4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-2-methylbenzamide?
The InChIKey is UDTCECGVYMTZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-9-7-10(14)3-4-12(9)13(17)15-11(5-6-16)8-18-2/h3-4,7,11,16H,5-6,8H2,1-2H3,(H,15,17).
What are the key properties of 4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-2-methylbenzamide?
4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-2-methylbenzamide has a molecular weight of 316.20 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 4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-2-methylbenzamide is sourced from PubChem (CID 103799241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).