N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methylbenzamide

C13H17Br2NO2 — CID 107867926

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methylbenzamide
SMILESCCC(CBr)(CBr)NC(=O)c1ccc(C)c(O)c1
InChIInChI=1S/C13H17Br2NO2/c1-3-13(7-14,8-15)16-12(18)10-5-4-9(2)11(17)6-10/h4-6,17H,3,7-8H2,1-2H3,(H,16,18)
InChIKeySMWJLSZYMWCYRJ-UHFFFAOYSA-N
MW379.09 g/mol
LogP3.37
Rot. Bonds5

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methylbenzamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methylbenzamide (PubChem CID 107867926) has the molecular formula C13H17Br2NO2 and a molecular weight of 379.09 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methylbenzamide
PubChem CID107867926
Molecular FormulaC13H17Br2NO2
Molecular Weight379.09 g/mol
Exact Mass376.96
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methylbenzamide
SMILESCCC(CBr)(CBr)NC(=O)c1ccc(C)c(O)c1
InChIInChI=1S/C13H17Br2NO2/c1-3-13(7-14,8-15)16-12(18)10-5-4-9(2)11(17)6-10/h4-6,17H,3,7-8H2,1-2H3,(H,16,18)
InChIKeySMWJLSZYMWCYRJ-UHFFFAOYSA-N
XLogP3.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.09
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methoxybenzamide
CID 107867903
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-4-hydroxybenzamide
CID 107867994
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-3-methylbenzamide
CID 114010919
N-[3-(bromomethyl)pentan-3-yl]-3-methoxy-4-methylbenzamide
CID 113275847
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-methylbenzamide
CID 107868007
3-hydroxy-N-(1-hydroxy-3-methylpentan-3-yl)-4-methylbenzamide
CID 103958358
N-(3-bromo-2,2-dimethylpropyl)-3-hydroxy-4-methylbenzamide
CID 115364936
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide
CID 107868078
N-[3-(bromomethyl)pentan-3-yl]quinoxaline-6-carboxamide
CID 114315319
4-bromo-N-[3-(bromomethyl)pentan-3-yl]-3-(trifluoromethyl)benzamide
CID 114315241
4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxybenzamide
CID 114010991
3-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]-4-methylbenzamide
CID 62517240

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methylbenzamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methylbenzamide (CID 107867926) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methylbenzamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methylbenzamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methylbenzamide is CCC(CBr)(CBr)NC(=O)c1ccc(C)c(O)c1.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methylbenzamide?
The InChIKey is SMWJLSZYMWCYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO2/c1-3-13(7-14,8-15)16-12(18)10-5-4-9(2)11(17)6-10/h4-6,17H,3,7-8H2,1-2H3,(H,16,18).
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methylbenzamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methylbenzamide has a molecular weight of 379.09 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methylbenzamide is sourced from PubChem (CID 107867926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).