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

C13H17Br2NO3 — CID 107867903

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methoxybenzamide
SMILESCCC(CBr)(CBr)NC(=O)c1ccc(OC)c(O)c1
InChIInChI=1S/C13H17Br2NO3/c1-3-13(7-14,8-15)16-12(18)9-4-5-11(19-2)10(17)6-9/h4-6,17H,3,7-8H2,1-2H3,(H,16,18)
InChIKeyDZLFXKXHICAXGE-UHFFFAOYSA-N
MW395.09 g/mol
LogP3.07
Rot. Bonds6

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

N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methoxybenzamide (PubChem CID 107867903) has the molecular formula C13H17Br2NO3 and a molecular weight of 395.09 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methoxybenzamide
PubChem CID107867903
Molecular FormulaC13H17Br2NO3
Molecular Weight395.09 g/mol
Exact Mass392.96
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methoxybenzamide
SMILESCCC(CBr)(CBr)NC(=O)c1ccc(OC)c(O)c1
InChIInChI=1S/C13H17Br2NO3/c1-3-13(7-14,8-15)16-12(18)9-4-5-11(19-2)10(17)6-9/h4-6,17H,3,7-8H2,1-2H3,(H,16,18)
InChIKeyDZLFXKXHICAXGE-UHFFFAOYSA-N
XLogP3.07
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.09
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methylbenzamide
CID 107867926
N-[3-(bromomethyl)pentan-3-yl]-3-methoxy-4-methylbenzamide
CID 113275847
N-[3-(bromomethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide
CID 114315382
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-4-hydroxybenzamide
CID 107867994
N-ethyl-3-hydroxy-4-methoxybenzamide
CID 79600193
N-[3-(chloromethyl)pentan-3-yl]-3,4-dimethoxybenzamide
CID 114304525
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxy-3-methoxybenzamide
CID 114010988
N-[3-(aminomethyl)pentan-3-yl]-3-bromo-4-methoxybenzamide;hydrochloride
CID 119571870
4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methoxybenzamide
CID 114010993
N-[3-(bromomethyl)pentan-3-yl]-2-hydroxy-5-methoxybenzamide
CID 114315265
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide
CID 107868078
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-3-methylbenzamide
CID 114010919

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methoxybenzamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methoxybenzamide (CID 107867903) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methoxybenzamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methoxybenzamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methoxybenzamide is CCC(CBr)(CBr)NC(=O)c1ccc(OC)c(O)c1.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methoxybenzamide?
The InChIKey is DZLFXKXHICAXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO3/c1-3-13(7-14,8-15)16-12(18)9-4-5-11(19-2)10(17)6-9/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-methoxybenzamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methoxybenzamide has a molecular weight of 395.09 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methoxybenzamide is sourced from PubChem (CID 107867903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).