N-(1-bromo-3-methoxypropan-2-yl)-2-hydroxy-3-methoxybenzamide

C12H16BrNO4 — CID 106184198

IUPACN-(1-bromo-3-methoxypropan-2-yl)-2-hydroxy-3-methoxybenzamide
SMILESCOCC(CBr)NC(=O)c1cccc(OC)c1O
InChIInChI=1S/C12H16BrNO4/c1-17-7-8(6-13)14-12(16)9-4-3-5-10(18-2)11(9)15/h3-5,8,15H,6-7H2,1-2H3,(H,14,16)
InChIKeyHYTJBALZQNQUOK-UHFFFAOYSA-N
MW318.17 g/mol
LogP1.54
Rot. Bonds6

About N-(1-bromo-3-methoxypropan-2-yl)-2-hydroxy-3-methoxybenzamide

N-(1-bromo-3-methoxypropan-2-yl)-2-hydroxy-3-methoxybenzamide (PubChem CID 106184198) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is N-(1-bromo-3-methoxypropan-2-yl)-2-hydroxy-3-methoxybenzamide.

Molecular Properties

Compound NameN-(1-bromo-3-methoxypropan-2-yl)-2-hydroxy-3-methoxybenzamide
PubChem CID106184198
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC NameN-(1-bromo-3-methoxypropan-2-yl)-2-hydroxy-3-methoxybenzamide
SMILESCOCC(CBr)NC(=O)c1cccc(OC)c1O
InChIInChI=1S/C12H16BrNO4/c1-17-7-8(6-13)14-12(16)9-4-3-5-10(18-2)11(9)15/h3-5,8,15H,6-7H2,1-2H3,(H,14,16)
InChIKeyHYTJBALZQNQUOK-UHFFFAOYSA-N
XLogP1.54
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromo-3-methoxypropan-2-yl)-2,3-difluorobenzamide
CID 106183792
N-(1-bromo-3-methoxypropan-2-yl)-2,3-dimethylbenzamide
CID 106183783
N-(1-bromo-3-methoxypropan-2-yl)-2,6-dihydroxybenzamide
CID 106184915
N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydroxybenzamide
CID 114211990
N-(1-amino-4-methylpentan-2-yl)-2-hydroxy-3-methoxybenzamide
CID 63755983
N-(1-bromo-3-methoxypropan-2-yl)-2-methylpyridine-3-carboxamide
CID 106184021
N-hex-5-yn-3-yl-2-hydroxy-3-methoxybenzamide
CID 115647144
2-hydroxy-3-methoxy-N-(5-methylhexan-2-yl)benzamide
CID 60653927
N-(3,3-dimethylbutan-2-yl)-2-hydroxy-3-methoxybenzamide
CID 115622767
N-(1-bromo-3-methoxypropan-2-yl)-3-methoxybenzamide
CID 106183814
methyl 2-[(2-hydroxy-3-methoxybenzoyl)amino]-3-methylbutanoate
CID 43386285
2-hydroxy-3-methoxy-N-(1-phenylethyl)benzamide
CID 43176488

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-2-hydroxy-3-methoxybenzamide?
The IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-2-hydroxy-3-methoxybenzamide (CID 106184198) is N-(1-bromo-3-methoxypropan-2-yl)-2-hydroxy-3-methoxybenzamide.
What is the SMILES notation for N-(1-bromo-3-methoxypropan-2-yl)-2-hydroxy-3-methoxybenzamide?
The canonical SMILES for N-(1-bromo-3-methoxypropan-2-yl)-2-hydroxy-3-methoxybenzamide is COCC(CBr)NC(=O)c1cccc(OC)c1O.
What is the InChIKey of N-(1-bromo-3-methoxypropan-2-yl)-2-hydroxy-3-methoxybenzamide?
The InChIKey is HYTJBALZQNQUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-17-7-8(6-13)14-12(16)9-4-3-5-10(18-2)11(9)15/h3-5,8,15H,6-7H2,1-2H3,(H,14,16).
What are the key properties of N-(1-bromo-3-methoxypropan-2-yl)-2-hydroxy-3-methoxybenzamide?
N-(1-bromo-3-methoxypropan-2-yl)-2-hydroxy-3-methoxybenzamide has a molecular weight of 318.17 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methoxypropan-2-yl)-2-hydroxy-3-methoxybenzamide is sourced from PubChem (CID 106184198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).