3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-methylbenzamide

C14H19Br2NO — CID 113275775

IUPAC3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-methylbenzamide
SMILESCCC(CC)(CBr)NC(=O)c1cccc(Br)c1C
InChIInChI=1S/C14H19Br2NO/c1-4-14(5-2,9-15)17-13(18)11-7-6-8-12(16)10(11)3/h6-8H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyATWNXXLIZJGGFV-UHFFFAOYSA-N
MW377.12 g/mol
LogP4.44
Rot. Bonds5

About 3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-methylbenzamide

3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-methylbenzamide (PubChem CID 113275775) has the molecular formula C14H19Br2NO and a molecular weight of 377.12 g/mol. Its IUPAC name is 3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-methylbenzamide
PubChem CID113275775
Molecular FormulaC14H19Br2NO
Molecular Weight377.12 g/mol
Exact Mass374.98
IUPAC Name3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-methylbenzamide
SMILESCCC(CC)(CBr)NC(=O)c1cccc(Br)c1C
InChIInChI=1S/C14H19Br2NO/c1-4-14(5-2,9-15)17-13(18)11-7-6-8-12(16)10(11)3/h6-8H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyATWNXXLIZJGGFV-UHFFFAOYSA-N
XLogP4.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.12
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-fluorobenzamide
CID 114020482
3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide
CID 114008477
2-[(3-bromo-2-methylbenzoyl)amino]-2-methylbutanoic acid
CID 79792649
N-[3-(bromomethyl)pentan-3-yl]-2-ethylbenzamide
CID 113275780
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,3-dimethylbenzamide
CID 113346912
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluorobenzamide
CID 107868190
N-(2-amino-2-ethylbutyl)-3-bromo-2-methylbenzamide
CID 81483938
N-[3-(bromomethyl)pentan-3-yl]quinoxaline-5-carboxamide
CID 104615768
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-2-fluorobenzamide
CID 107868066
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxy-3-methoxybenzamide
CID 114010988
N-[3-(bromomethyl)pentan-3-yl]-2,6-dimethylpyridine-3-carboxamide
CID 113275834
N-[1-bromo-2-(bromomethyl)butan-2-yl]quinoxaline-5-carboxamide
CID 107868181

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-methylbenzamide?
The IUPAC name of 3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-methylbenzamide (CID 113275775) is 3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-methylbenzamide?
The canonical SMILES for 3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-methylbenzamide is CCC(CC)(CBr)NC(=O)c1cccc(Br)c1C.
What is the InChIKey of 3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-methylbenzamide?
The InChIKey is ATWNXXLIZJGGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NO/c1-4-14(5-2,9-15)17-13(18)11-7-6-8-12(16)10(11)3/h6-8H,4-5,9H2,1-3H3,(H,17,18).
What are the key properties of 3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-methylbenzamide?
3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-methylbenzamide has a molecular weight of 377.12 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-methylbenzamide is sourced from PubChem (CID 113275775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).