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

C13H18BrNO4 — CID 107865880

IUPAC4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methoxybenzamide
SMILESCCC(CO)(CO)NC(=O)c1ccc(Br)cc1OC
InChIInChI=1S/C13H18BrNO4/c1-3-13(7-16,8-17)15-12(18)10-5-4-9(14)6-11(10)19-2/h4-6,16-17H,3,7-8H2,1-2H3,(H,15,18)
InChIKeyBHMUICFRCGNZNT-UHFFFAOYSA-N
MW332.19 g/mol
LogP1.32
Rot. Bonds6

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

4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methoxybenzamide (PubChem CID 107865880) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is 4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methoxybenzamide
PubChem CID107865880
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methoxybenzamide
SMILESCCC(CO)(CO)NC(=O)c1ccc(Br)cc1OC
InChIInChI=1S/C13H18BrNO4/c1-3-13(7-16,8-17)15-12(18)10-5-4-9(14)6-11(10)19-2/h4-6,16-17H,3,7-8H2,1-2H3,(H,15,18)
InChIKeyBHMUICFRCGNZNT-UHFFFAOYSA-N
XLogP1.32
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methoxybenzamide
CID 114010993
4-bromo-2-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 78987462
4-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-methoxybenzamide
CID 62522464
4-bromo-2-methoxy-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 115369210
5-bromo-N-[3-(hydroxymethyl)pentan-3-yl]-2-iodobenzamide
CID 62522095
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-methoxybenzamide
CID 107867840
5-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-4-iodo-2-methoxybenzamide
CID 62522447
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
4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2-methoxybenzamide
CID 115369589
N-(2-amino-2-methylpropyl)-4-bromo-2-methoxybenzamide
CID 81482472
N-acetyl-4-bromo-2-methoxybenzamide
CID 115369201

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methoxybenzamide?
The IUPAC name of 4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methoxybenzamide (CID 107865880) is 4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for 4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methoxybenzamide?
The canonical SMILES for 4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methoxybenzamide is CCC(CO)(CO)NC(=O)c1ccc(Br)cc1OC.
What is the InChIKey of 4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methoxybenzamide?
The InChIKey is BHMUICFRCGNZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4/c1-3-13(7-16,8-17)15-12(18)10-5-4-9(14)6-11(10)19-2/h4-6,16-17H,3,7-8H2,1-2H3,(H,15,18).
What are the key properties of 4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methoxybenzamide?
4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methoxybenzamide has a molecular weight of 332.19 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 107865880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).