N-(4-bromo-2-ethylbutyl)-2,6-dihydroxybenzamide

C13H18BrNO3 — CID 107691145

IUPACN-(4-bromo-2-ethylbutyl)-2,6-dihydroxybenzamide
SMILESCCC(CCBr)CNC(=O)c1c(O)cccc1O
InChIInChI=1S/C13H18BrNO3/c1-2-9(6-7-14)8-15-13(18)12-10(16)4-3-5-11(12)17/h3-5,9,16-17H,2,6-8H2,1H3,(H,15,18)
InChIKeyAOYVSXMGTCXBFV-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.64
Rot. Bonds6

About N-(4-bromo-2-ethylbutyl)-2,6-dihydroxybenzamide

N-(4-bromo-2-ethylbutyl)-2,6-dihydroxybenzamide (PubChem CID 107691145) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is N-(4-bromo-2-ethylbutyl)-2,6-dihydroxybenzamide.

Molecular Properties

Compound NameN-(4-bromo-2-ethylbutyl)-2,6-dihydroxybenzamide
PubChem CID107691145
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC NameN-(4-bromo-2-ethylbutyl)-2,6-dihydroxybenzamide
SMILESCCC(CCBr)CNC(=O)c1c(O)cccc1O
InChIInChI=1S/C13H18BrNO3/c1-2-9(6-7-14)8-15-13(18)12-10(16)4-3-5-11(12)17/h3-5,9,16-17H,2,6-8H2,1H3,(H,15,18)
InChIKeyAOYVSXMGTCXBFV-UHFFFAOYSA-N
XLogP2.64
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethylbutyl)-2,6-dihydroxybenzamide
CID 103890450
N-[2-(2-bromoethyl)pentyl]-2-fluoro-6-hydroxybenzamide
CID 106117986
N-(4-bromo-2-ethylbutyl)-4-hydroxybenzamide
CID 114317617
N-[2-(2-bromoethyl)pentyl]-2,6-difluorobenzamide
CID 106117950
N-(4-bromo-2-ethylbutyl)-4-fluoro-2-hydroxybenzamide
CID 107016911
N-(4-bromo-2-ethylbutyl)-4-fluorobenzamide
CID 114317772
N-(4-bromo-2-ethylbutyl)-3-(trifluoromethyl)benzamide
CID 114317719
N-(4-bromo-2-ethylbutyl)-4-methylsulfanylbenzamide
CID 114317601
N-(2-ethylbutyl)-2,6-dimethylbenzamide
CID 103714285
N-(2-aminopentyl)-2,6-dihydroxybenzamide
CID 107691454
N-(4-bromo-2-ethylbutyl)-6-methylpyridine-3-carboxamide
CID 114317633
5-bromo-N-(4-bromo-2-ethylbutyl)thiophene-3-carboxamide
CID 107966179

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-ethylbutyl)-2,6-dihydroxybenzamide?
The IUPAC name of N-(4-bromo-2-ethylbutyl)-2,6-dihydroxybenzamide (CID 107691145) is N-(4-bromo-2-ethylbutyl)-2,6-dihydroxybenzamide.
What is the SMILES notation for N-(4-bromo-2-ethylbutyl)-2,6-dihydroxybenzamide?
The canonical SMILES for N-(4-bromo-2-ethylbutyl)-2,6-dihydroxybenzamide is CCC(CCBr)CNC(=O)c1c(O)cccc1O.
What is the InChIKey of N-(4-bromo-2-ethylbutyl)-2,6-dihydroxybenzamide?
The InChIKey is AOYVSXMGTCXBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-2-9(6-7-14)8-15-13(18)12-10(16)4-3-5-11(12)17/h3-5,9,16-17H,2,6-8H2,1H3,(H,15,18).
What are the key properties of N-(4-bromo-2-ethylbutyl)-2,6-dihydroxybenzamide?
N-(4-bromo-2-ethylbutyl)-2,6-dihydroxybenzamide has a molecular weight of 316.19 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-ethylbutyl)-2,6-dihydroxybenzamide is sourced from PubChem (CID 107691145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).