N-(3-bromo-2,2-dimethylpropyl)-3-hydroxy-4-methylbenzamide

C13H18BrNO2 — CID 115364936

IUPACN-(3-bromo-2,2-dimethylpropyl)-3-hydroxy-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(C)(C)CBr)cc1O
InChIInChI=1S/C13H18BrNO2/c1-9-4-5-10(6-11(9)16)12(17)15-8-13(2,3)7-14/h4-6,16H,7-8H2,1-3H3,(H,15,17)
InChIKeyJHTYTQWLIDNBEQ-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.85
Rot. Bonds4

About N-(3-bromo-2,2-dimethylpropyl)-3-hydroxy-4-methylbenzamide

N-(3-bromo-2,2-dimethylpropyl)-3-hydroxy-4-methylbenzamide (PubChem CID 115364936) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is N-(3-bromo-2,2-dimethylpropyl)-3-hydroxy-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-bromo-2,2-dimethylpropyl)-3-hydroxy-4-methylbenzamide
PubChem CID115364936
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC NameN-(3-bromo-2,2-dimethylpropyl)-3-hydroxy-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(C)(C)CBr)cc1O
InChIInChI=1S/C13H18BrNO2/c1-9-4-5-10(6-11(9)16)12(17)15-8-13(2,3)7-14/h4-6,16H,7-8H2,1-3H3,(H,15,17)
InChIKeyJHTYTQWLIDNBEQ-UHFFFAOYSA-N
XLogP2.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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

N-(3-bromo-2,2-dimethylpropyl)-4-hydroxy-3-methylbenzamide
CID 107673135
N-(3-bromo-2,2-dimethylpropyl)-3,4-dimethylbenzamide
CID 115364776
N-(3-bromo-2,2-dimethylpropyl)-3,5-dimethylbenzamide
CID 115364940
N-(2-ethyl-2-methylsulfanylbutyl)-3-hydroxy-4-methylbenzamide
CID 103957298
N-(3-bromo-2,2-dimethylpropyl)-4-chloro-3-fluorobenzamide
CID 107994092
3-hydroxy-N-(2-hydroxyethyl)-4-methylbenzamide
CID 43416195
N-(4-bromo-2,2-dimethylbutyl)-3-chloro-4-methylbenzamide
CID 114149388
N-(3-chloro-2,2-dimethylpropyl)-3,4-dihydroxybenzamide
CID 107729054
N-(3-amino-2,2-dimethylpropyl)-3,4-dimethylbenzamide
CID 115365610
3-hydroxy-N-(2-hydroxy-3,3-dimethylbutyl)-4-methylbenzamide
CID 110016294
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methylbenzamide
CID 107867926
N-(3-bromo-2,2-dimethylpropyl)-2,4-dihydroxybenzamide
CID 107726081

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-3-hydroxy-4-methylbenzamide?
The IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-3-hydroxy-4-methylbenzamide (CID 115364936) is N-(3-bromo-2,2-dimethylpropyl)-3-hydroxy-4-methylbenzamide.
What is the SMILES notation for N-(3-bromo-2,2-dimethylpropyl)-3-hydroxy-4-methylbenzamide?
The canonical SMILES for N-(3-bromo-2,2-dimethylpropyl)-3-hydroxy-4-methylbenzamide is Cc1ccc(C(=O)NCC(C)(C)CBr)cc1O.
What is the InChIKey of N-(3-bromo-2,2-dimethylpropyl)-3-hydroxy-4-methylbenzamide?
The InChIKey is JHTYTQWLIDNBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9-4-5-10(6-11(9)16)12(17)15-8-13(2,3)7-14/h4-6,16H,7-8H2,1-3H3,(H,15,17).
What are the key properties of N-(3-bromo-2,2-dimethylpropyl)-3-hydroxy-4-methylbenzamide?
N-(3-bromo-2,2-dimethylpropyl)-3-hydroxy-4-methylbenzamide has a molecular weight of 300.20 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2,2-dimethylpropyl)-3-hydroxy-4-methylbenzamide is sourced from PubChem (CID 115364936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).