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

C13H18BrNO3 — CID 106156204

IUPACN-(4-bromo-1-methoxybutan-2-yl)-4-hydroxy-3-methylbenzamide
SMILESCOCC(CCBr)NC(=O)c1ccc(O)c(C)c1
InChIInChI=1S/C13H18BrNO3/c1-9-7-10(3-4-12(9)16)13(17)15-11(5-6-14)8-18-2/h3-4,7,11,16H,5-6,8H2,1-2H3,(H,15,17)
InChIKeyPQXBSTHWNHZRME-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.23
Rot. Bonds6

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

N-(4-bromo-1-methoxybutan-2-yl)-4-hydroxy-3-methylbenzamide (PubChem CID 106156204) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is N-(4-bromo-1-methoxybutan-2-yl)-4-hydroxy-3-methylbenzamide.

Molecular Properties

Compound NameN-(4-bromo-1-methoxybutan-2-yl)-4-hydroxy-3-methylbenzamide
PubChem CID106156204
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC NameN-(4-bromo-1-methoxybutan-2-yl)-4-hydroxy-3-methylbenzamide
SMILESCOCC(CCBr)NC(=O)c1ccc(O)c(C)c1
InChIInChI=1S/C13H18BrNO3/c1-9-7-10(3-4-12(9)16)13(17)15-11(5-6-14)8-18-2/h3-4,7,11,16H,5-6,8H2,1-2H3,(H,15,17)
InChIKeyPQXBSTHWNHZRME-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-1-methoxybutan-2-yl)-3-methyl-4-nitrobenzamide
CID 106156275
4-hydroxy-N-(1-hydroxy-4-methoxybutan-2-yl)-3-methylbenzamide
CID 114211302
N-(4-bromo-1-methoxybutan-2-yl)-3,4-difluorobenzamide
CID 114151343
6-bromo-N-(4-bromo-1-methoxybutan-2-yl)naphthalene-2-carboxamide
CID 106156588
N-(4-bromo-1-methoxybutan-2-yl)-2,4-dimethylbenzamide
CID 114151279
N-(4-bromo-1-methoxybutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 106155995
N-(4-bromo-1-methoxybutan-2-yl)-5-fluoro-2-hydroxybenzamide
CID 106156181
N-(4-bromo-1-methoxybutan-2-yl)-3,5-dimethoxybenzamide
CID 106156481
N-(4-bromo-1-methoxybutan-2-yl)-3,4,5-trifluorobenzamide
CID 106156143
4-hydroxy-N-[(1R)-2-methoxy-1-phenylethyl]-3-methylbenzamide
CID 143001995
3-hydroxy-N-(4-hydroxy-1-methoxybutan-2-yl)-4-iodobenzamide
CID 113434933
4-hydroxy-N-[(2R)-1-hydroxybutan-2-yl]-3-methylbenzamide
CID 103958340

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-4-hydroxy-3-methylbenzamide?
The IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-4-hydroxy-3-methylbenzamide (CID 106156204) is N-(4-bromo-1-methoxybutan-2-yl)-4-hydroxy-3-methylbenzamide.
What is the SMILES notation for N-(4-bromo-1-methoxybutan-2-yl)-4-hydroxy-3-methylbenzamide?
The canonical SMILES for N-(4-bromo-1-methoxybutan-2-yl)-4-hydroxy-3-methylbenzamide is COCC(CCBr)NC(=O)c1ccc(O)c(C)c1.
What is the InChIKey of N-(4-bromo-1-methoxybutan-2-yl)-4-hydroxy-3-methylbenzamide?
The InChIKey is PQXBSTHWNHZRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-9-7-10(3-4-12(9)16)13(17)15-11(5-6-14)8-18-2/h3-4,7,11,16H,5-6,8H2,1-2H3,(H,15,17).
What are the key properties of N-(4-bromo-1-methoxybutan-2-yl)-4-hydroxy-3-methylbenzamide?
N-(4-bromo-1-methoxybutan-2-yl)-4-hydroxy-3-methylbenzamide has a molecular weight of 316.20 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1-methoxybutan-2-yl)-4-hydroxy-3-methylbenzamide is sourced from PubChem (CID 106156204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).