N-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide

C13H18BrNO3 — CID 113496406

IUPACN-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide
SMILESCCC(CCBr)NC(=O)c1ccc(OC)cc1O
InChIInChI=1S/C13H18BrNO3/c1-3-9(6-7-14)15-13(17)11-5-4-10(18-2)8-12(11)16/h4-5,8-9,16H,3,6-7H2,1-2H3,(H,15,17)
InChIKeyFQCVUJDRMDESLV-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.69
Rot. Bonds6

About N-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide

N-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide (PubChem CID 113496406) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is N-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide.

Molecular Properties

Compound NameN-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide
PubChem CID113496406
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC NameN-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide
SMILESCCC(CCBr)NC(=O)c1ccc(OC)cc1O
InChIInChI=1S/C13H18BrNO3/c1-3-9(6-7-14)15-13(17)11-5-4-10(18-2)8-12(11)16/h4-5,8-9,16H,3,6-7H2,1-2H3,(H,15,17)
InChIKeyFQCVUJDRMDESLV-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
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-(1-aminobutan-2-yl)-2-hydroxy-4-methoxybenzamide
CID 63754997
N-(1-bromopentan-3-yl)-4-hydroxy-2-methylbenzamide
CID 107673198
N-(1-aminopentan-3-yl)-2-hydroxy-5-methoxybenzamide
CID 62651239
2-hydroxy-4-methoxy-N-(5-methylhexan-2-yl)benzamide
CID 43019441
N-(1-aminopentan-3-yl)-2,4-dimethoxybenzamide
CID 55101251
N-(4-bromo-1-methoxybutan-2-yl)-2,5-dimethoxybenzamide
CID 106156393
4-hydroxy-2-[(2-hydroxy-4-methoxybenzoyl)amino]butanoic acid
CID 61243996
N-(1-ethoxypropan-2-yl)-2-hydroxy-4-methoxybenzamide
CID 47931232
N-(1-aminobutan-2-yl)-2,4-dimethoxybenzamide
CID 63755359
2-fluoro-N-(1-hydroxybutan-2-yl)-4-methoxybenzamide
CID 103604548
N-(1-bromo-4,4-dimethylpentan-3-yl)-2-hydroxy-5-methoxybenzamide
CID 106356090
2-[(2-hydroxy-4-methoxybenzoyl)amino]-5-methoxypentanoic acid
CID 81085345

Frequently Asked Questions

What is the IUPAC name of N-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide?
The IUPAC name of N-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide (CID 113496406) is N-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide.
What is the SMILES notation for N-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide?
The canonical SMILES for N-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide is CCC(CCBr)NC(=O)c1ccc(OC)cc1O.
What is the InChIKey of N-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide?
The InChIKey is FQCVUJDRMDESLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-3-9(6-7-14)15-13(17)11-5-4-10(18-2)8-12(11)16/h4-5,8-9,16H,3,6-7H2,1-2H3,(H,15,17).
What are the key properties of N-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide?
N-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide has a molecular weight of 316.19 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromopentan-3-yl)-2-hydroxy-4-methoxybenzamide is sourced from PubChem (CID 113496406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).