N-(4-bromo-2-methylbutyl)-3-hydroxy-4-methylbenzamide

C13H18BrNO2 — CID 114316818

IUPACN-(4-bromo-2-methylbutyl)-3-hydroxy-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(C)CCBr)cc1O
InChIInChI=1S/C13H18BrNO2/c1-9(5-6-14)8-15-13(17)11-4-3-10(2)12(16)7-11/h3-4,7,9,16H,5-6,8H2,1-2H3,(H,15,17)
InChIKeyUTZFWHHJODWHNO-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.85
Rot. Bonds5

About N-(4-bromo-2-methylbutyl)-3-hydroxy-4-methylbenzamide

N-(4-bromo-2-methylbutyl)-3-hydroxy-4-methylbenzamide (PubChem CID 114316818) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is N-(4-bromo-2-methylbutyl)-3-hydroxy-4-methylbenzamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylbutyl)-3-hydroxy-4-methylbenzamide
PubChem CID114316818
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC NameN-(4-bromo-2-methylbutyl)-3-hydroxy-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(C)CCBr)cc1O
InChIInChI=1S/C13H18BrNO2/c1-9(5-6-14)8-15-13(17)11-4-3-10(2)12(16)7-11/h3-4,7,9,16H,5-6,8H2,1-2H3,(H,15,17)
InChIKeyUTZFWHHJODWHNO-UHFFFAOYSA-N
XLogP2.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.85
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

3-hydroxy-N-(2-hydroxy-3-methylbutyl)-4-methylbenzamide
CID 110014999
N-(4-bromo-2-methylbutyl)naphthalene-2-carboxamide
CID 114316931
5-bromo-N-(4-bromo-2-methylbutyl)-2-methylbenzamide
CID 114316915
4-bromo-N-(4-bromo-2-methylbutyl)-2-methylbenzamide
CID 114316945
3-hydroxy-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62664549
3-hydroxy-N-(2-hydroxy-3,3-dimethylbutyl)-4-methylbenzamide
CID 110016294
3-bromo-N-(4-chloro-2-methylbutyl)-4-methylbenzamide
CID 114306190
N-(4-bromo-2-methylbutyl)-2-hydroxybenzamide
CID 114316832
N-(4-bromo-2-methylbutyl)-4-methylsulfonylbenzamide
CID 113276150
5-[(4-bromo-3-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 114103351
N-(4-bromo-2-methylbutyl)-3,4,5-trifluorobenzamide
CID 113276142
3-hydroxy-N-(2-hydroxyethyl)-4-methylbenzamide
CID 43416195

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylbutyl)-3-hydroxy-4-methylbenzamide?
The IUPAC name of N-(4-bromo-2-methylbutyl)-3-hydroxy-4-methylbenzamide (CID 114316818) is N-(4-bromo-2-methylbutyl)-3-hydroxy-4-methylbenzamide.
What is the SMILES notation for N-(4-bromo-2-methylbutyl)-3-hydroxy-4-methylbenzamide?
The canonical SMILES for N-(4-bromo-2-methylbutyl)-3-hydroxy-4-methylbenzamide is Cc1ccc(C(=O)NCC(C)CCBr)cc1O.
What is the InChIKey of N-(4-bromo-2-methylbutyl)-3-hydroxy-4-methylbenzamide?
The InChIKey is UTZFWHHJODWHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9(5-6-14)8-15-13(17)11-4-3-10(2)12(16)7-11/h3-4,7,9,16H,5-6,8H2,1-2H3,(H,15,17).
What are the key properties of N-(4-bromo-2-methylbutyl)-3-hydroxy-4-methylbenzamide?
N-(4-bromo-2-methylbutyl)-3-hydroxy-4-methylbenzamide has a molecular weight of 300.20 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylbutyl)-3-hydroxy-4-methylbenzamide is sourced from PubChem (CID 114316818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).