N-(3-bromo-4-methoxybutyl)-2-hydroxy-3-methylbenzamide

C13H18BrNO3 — CID 106245322

IUPACN-(3-bromo-4-methoxybutyl)-2-hydroxy-3-methylbenzamide
SMILESCOCC(Br)CCNC(=O)c1cccc(C)c1O
InChIInChI=1S/C13H18BrNO3/c1-9-4-3-5-11(12(9)16)13(17)15-7-6-10(14)8-18-2/h3-5,10,16H,6-8H2,1-2H3,(H,15,17)
InChIKeyUKJGEEWBCRMAJH-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.23
Rot. Bonds6

About N-(3-bromo-4-methoxybutyl)-2-hydroxy-3-methylbenzamide

N-(3-bromo-4-methoxybutyl)-2-hydroxy-3-methylbenzamide (PubChem CID 106245322) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is N-(3-bromo-4-methoxybutyl)-2-hydroxy-3-methylbenzamide.

Molecular Properties

Compound NameN-(3-bromo-4-methoxybutyl)-2-hydroxy-3-methylbenzamide
PubChem CID106245322
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC NameN-(3-bromo-4-methoxybutyl)-2-hydroxy-3-methylbenzamide
SMILESCOCC(Br)CCNC(=O)c1cccc(C)c1O
InChIInChI=1S/C13H18BrNO3/c1-9-4-3-5-11(12(9)16)13(17)15-7-6-10(14)8-18-2/h3-5,10,16H,6-8H2,1-2H3,(H,15,17)
InChIKeyUKJGEEWBCRMAJH-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 ≤ 500316.19
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-bromo-4-methoxybutyl)-2-hydroxy-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide
CID 106244803
N-(3-bromo-4-methoxybutyl)-5-fluoro-2-methylbenzamide
CID 106244956
N-(3-bromo-4-methoxybutyl)-2-ethoxybenzamide
CID 106245092
N-(3-bromo-4-methoxybutyl)quinoxaline-5-carboxamide
CID 106245167
N-(3-bromo-4-methoxybutyl)-3-hydroxypyridine-4-carboxamide
CID 106244891
N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-3-methylbenzamide
CID 114309468
N-(3-bromo-4-methoxybutyl)-3-methylfuran-2-carboxamide
CID 106244866
N-(3-bromo-4-methoxybutyl)thiophene-2-carboxamide
CID 106245034
N-(3-bromo-4-methoxybutyl)-3-methoxy-4-methylbenzamide
CID 106245135
N-(3-bromo-4-methoxybutyl)-3-methoxybenzamide
CID 114163322
2-bromo-N-(3-bromo-4-methoxybutyl)-5-fluorobenzamide
CID 114163364
2-bromo-N-(3-bromo-4-methoxybutyl)-4-chlorobenzamide
CID 106245083

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methoxybutyl)-2-hydroxy-3-methylbenzamide?
The IUPAC name of N-(3-bromo-4-methoxybutyl)-2-hydroxy-3-methylbenzamide (CID 106245322) is N-(3-bromo-4-methoxybutyl)-2-hydroxy-3-methylbenzamide.
What is the SMILES notation for N-(3-bromo-4-methoxybutyl)-2-hydroxy-3-methylbenzamide?
The canonical SMILES for N-(3-bromo-4-methoxybutyl)-2-hydroxy-3-methylbenzamide is COCC(Br)CCNC(=O)c1cccc(C)c1O.
What is the InChIKey of N-(3-bromo-4-methoxybutyl)-2-hydroxy-3-methylbenzamide?
The InChIKey is UKJGEEWBCRMAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-9-4-3-5-11(12(9)16)13(17)15-7-6-10(14)8-18-2/h3-5,10,16H,6-8H2,1-2H3,(H,15,17).
What are the key properties of N-(3-bromo-4-methoxybutyl)-2-hydroxy-3-methylbenzamide?
N-(3-bromo-4-methoxybutyl)-2-hydroxy-3-methylbenzamide has a molecular weight of 316.19 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-(3-bromo-4-methoxybutyl)-2-hydroxy-3-methylbenzamide is sourced from PubChem (CID 106245322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).