4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methoxybenzamide

C13H16Br3NO2 — CID 114010993

IUPAC4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methoxybenzamide
SMILESCCC(CBr)(CBr)NC(=O)c1ccc(Br)cc1OC
InChIInChI=1S/C13H16Br3NO2/c1-3-13(7-14,8-15)17-12(18)10-5-4-9(16)6-11(10)19-2/h4-6H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyJEWRXLFNWYIZCG-UHFFFAOYSA-N
MW457.99 g/mol
LogP4.13
Rot. Bonds6

About 4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methoxybenzamide

4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methoxybenzamide (PubChem CID 114010993) has the molecular formula C13H16Br3NO2 and a molecular weight of 457.99 g/mol. Its IUPAC name is 4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methoxybenzamide
PubChem CID114010993
Molecular FormulaC13H16Br3NO2
Molecular Weight457.99 g/mol
Exact Mass454.87
IUPAC Name4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methoxybenzamide
SMILESCCC(CBr)(CBr)NC(=O)c1ccc(Br)cc1OC
InChIInChI=1S/C13H16Br3NO2/c1-3-13(7-14,8-15)17-12(18)10-5-4-9(16)6-11(10)19-2/h4-6H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyJEWRXLFNWYIZCG-UHFFFAOYSA-N
XLogP4.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.99
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methoxybenzamide
CID 107865880
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-methoxybenzamide
CID 107867840
4-bromo-2-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 78987462
4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxybenzamide
CID 114010991
4-bromo-2-methoxy-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 115369210
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxy-3-methoxybenzamide
CID 114010988
N-[3-(bromomethyl)pentan-3-yl]-3-methoxypyridine-4-carboxamide
CID 105064569
4-bromo-N-(2-bromoethyl)-2-methoxybenzamide
CID 115369513
4-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-methoxybenzamide
CID 62522464
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methoxybenzamide
CID 107867903
4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-methoxybenzamide
CID 107867430
N-(1-amino-2,3-dimethylbutan-2-yl)-4-bromo-2-methoxybenzamide
CID 115369689

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methoxybenzamide?
The IUPAC name of 4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methoxybenzamide (CID 114010993) is 4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for 4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methoxybenzamide?
The canonical SMILES for 4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methoxybenzamide is CCC(CBr)(CBr)NC(=O)c1ccc(Br)cc1OC.
What is the InChIKey of 4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methoxybenzamide?
The InChIKey is JEWRXLFNWYIZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br3NO2/c1-3-13(7-14,8-15)17-12(18)10-5-4-9(16)6-11(10)19-2/h4-6H,3,7-8H2,1-2H3,(H,17,18).
What are the key properties of 4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methoxybenzamide?
4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methoxybenzamide has a molecular weight of 457.99 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 114010993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).