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

C13H18BrNO3 — CID 114210719

IUPAC5-bromo-N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzamide
SMILESCOCCC(CO)NC(=O)c1cc(Br)ccc1C
InChIInChI=1S/C13H18BrNO3/c1-9-3-4-10(14)7-12(9)13(17)15-11(8-16)5-6-18-2/h3-4,7,11,16H,5-6,8H2,1-2H3,(H,15,17)
InChIKeyWAHMIABZOMIWRK-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.88
Rot. Bonds6

About 5-bromo-N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzamide

5-bromo-N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzamide (PubChem CID 114210719) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 5-bromo-N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzamide.

Molecular Properties

Compound Name5-bromo-N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzamide
PubChem CID114210719
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name5-bromo-N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzamide
SMILESCOCCC(CO)NC(=O)c1cc(Br)ccc1C
InChIInChI=1S/C13H18BrNO3/c1-9-3-4-10(14)7-12(9)13(17)15-11(8-16)5-6-18-2/h3-4,7,11,16H,5-6,8H2,1-2H3,(H,15,17)
InChIKeyWAHMIABZOMIWRK-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

5-bromo-N-(1-methoxybutan-2-yl)-2-methylbenzamide
CID 65311170
N-(1-hydroxy-4-methoxybutan-2-yl)-3,4-dimethylbenzamide
CID 114211261
2,5-dichloro-N-(1-hydroxy-4-methoxybutan-2-yl)benzamide
CID 114211333
4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-2-methylbenzamide
CID 103799241
(2R)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid
CID 79005193
(2S)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid
CID 65305994
5-bromo-N-(1-hydroxy-4-methylpentan-2-yl)-2-methoxybenzamide
CID 113344752
4-hydroxy-N-(1-hydroxy-4-methoxybutan-2-yl)-3-methylbenzamide
CID 114211302
4-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid
CID 65308129
5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide
CID 65308104
2,5-dibromo-N-(1-hydroxybutan-2-yl)benzamide
CID 114371947
4-bromo-N-(1,3-dihydroxypropan-2-yl)-2-sulfanylbenzamide
CID 107031178

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzamide?
The IUPAC name of 5-bromo-N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzamide (CID 114210719) is 5-bromo-N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzamide.
What is the SMILES notation for 5-bromo-N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzamide?
The canonical SMILES for 5-bromo-N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzamide is COCCC(CO)NC(=O)c1cc(Br)ccc1C.
What is the InChIKey of 5-bromo-N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzamide?
The InChIKey is WAHMIABZOMIWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-9-3-4-10(14)7-12(9)13(17)15-11(8-16)5-6-18-2/h3-4,7,11,16H,5-6,8H2,1-2H3,(H,15,17).
What are the key properties of 5-bromo-N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzamide?
5-bromo-N-(1-hydroxy-4-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 5-bromo-N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzamide is sourced from PubChem (CID 114210719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).