N-(3-bromo-2-methylpropyl)-2,6-dimethoxybenzamide

C13H18BrNO3 — CID 113275338

IUPACN-(3-bromo-2-methylpropyl)-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NCC(C)CBr
InChIInChI=1S/C13H18BrNO3/c1-9(7-14)8-15-13(16)12-10(17-2)5-4-6-11(12)18-3/h4-6,9H,7-8H2,1-3H3,(H,15,16)
InChIKeyKUXWVSYESBFNBP-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.46
Rot. Bonds6

About N-(3-bromo-2-methylpropyl)-2,6-dimethoxybenzamide

N-(3-bromo-2-methylpropyl)-2,6-dimethoxybenzamide (PubChem CID 113275338) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is N-(3-bromo-2-methylpropyl)-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-(3-bromo-2-methylpropyl)-2,6-dimethoxybenzamide
PubChem CID113275338
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC NameN-(3-bromo-2-methylpropyl)-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NCC(C)CBr
InChIInChI=1S/C13H18BrNO3/c1-9(7-14)8-15-13(16)12-10(17-2)5-4-6-11(12)18-3/h4-6,9H,7-8H2,1-3H3,(H,15,16)
InChIKeyKUXWVSYESBFNBP-UHFFFAOYSA-N
XLogP2.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-bromo-2-methylpropyl)-2,6-dimethoxybenzamide 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-(2-hydroxypropyl)-2,6-dimethoxybenzamide
CID 43501194
N-(2-hydroxy-4-methylpentyl)-2,6-dimethoxybenzamide
CID 103819903
2-fluoro-N-(3-hydroxy-2-methylpropyl)-6-methoxybenzamide
CID 65433658
N-(3-amino-2-methylpropyl)-2-fluoro-6-methoxybenzamide
CID 65433400
2-chloro-N-(4-hydroxy-2-methylpentyl)-6-methoxybenzamide
CID 111540038
N-(2-hydroxypentyl)-2,6-dimethoxybenzamide
CID 115744628
N-(4-bromobutan-2-yl)-2,6-dimethoxybenzamide
CID 83179704
5-[(2-fluoro-6-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 82010234
N-(2,2-dimethoxyethyl)-2-hydroxy-6-methoxybenzamide
CID 84579085
2,6-dimethoxy-N-(2-methoxyethyl)benzamide
CID 4128287
N-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 104784829
N-(3-bromo-2-methylpropyl)-3-hydroxybenzamide
CID 114313254

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-methylpropyl)-2,6-dimethoxybenzamide?
The IUPAC name of N-(3-bromo-2-methylpropyl)-2,6-dimethoxybenzamide (CID 113275338) is N-(3-bromo-2-methylpropyl)-2,6-dimethoxybenzamide.
What is the SMILES notation for N-(3-bromo-2-methylpropyl)-2,6-dimethoxybenzamide?
The canonical SMILES for N-(3-bromo-2-methylpropyl)-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)NCC(C)CBr.
What is the InChIKey of N-(3-bromo-2-methylpropyl)-2,6-dimethoxybenzamide?
The InChIKey is KUXWVSYESBFNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-9(7-14)8-15-13(16)12-10(17-2)5-4-6-11(12)18-3/h4-6,9H,7-8H2,1-3H3,(H,15,16).
What are the key properties of N-(3-bromo-2-methylpropyl)-2,6-dimethoxybenzamide?
N-(3-bromo-2-methylpropyl)-2,6-dimethoxybenzamide has a molecular weight of 316.19 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-methylpropyl)-2,6-dimethoxybenzamide is sourced from PubChem (CID 113275338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).