N-(3-bromo-2-methylpropyl)-2-hydroxy-5-methylbenzamide

C12H16BrNO2 — CID 114313317

IUPACN-(3-bromo-2-methylpropyl)-2-hydroxy-5-methylbenzamide
SMILESCc1ccc(O)c(C(=O)NCC(C)CBr)c1
InChIInChI=1S/C12H16BrNO2/c1-8-3-4-11(15)10(5-8)12(16)14-7-9(2)6-13/h3-5,9,15H,6-7H2,1-2H3,(H,14,16)
InChIKeyLMSYTIITQBUJGM-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.46
Rot. Bonds4

About N-(3-bromo-2-methylpropyl)-2-hydroxy-5-methylbenzamide

N-(3-bromo-2-methylpropyl)-2-hydroxy-5-methylbenzamide (PubChem CID 114313317) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is N-(3-bromo-2-methylpropyl)-2-hydroxy-5-methylbenzamide.

Molecular Properties

Compound NameN-(3-bromo-2-methylpropyl)-2-hydroxy-5-methylbenzamide
PubChem CID114313317
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC NameN-(3-bromo-2-methylpropyl)-2-hydroxy-5-methylbenzamide
SMILESCc1ccc(O)c(C(=O)NCC(C)CBr)c1
InChIInChI=1S/C12H16BrNO2/c1-8-3-4-11(15)10(5-8)12(16)14-7-9(2)6-13/h3-5,9,15H,6-7H2,1-2H3,(H,14,16)
InChIKeyLMSYTIITQBUJGM-UHFFFAOYSA-N
XLogP2.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.46
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-methylpropyl)-2,4-dihydroxybenzamide
CID 107726046
N-(2-chloro-4-methylpentyl)-2-hydroxy-5-methylbenzamide
CID 107157185
N-(2-bromo-2-cyclopropylethyl)-2-hydroxy-5-methylbenzamide
CID 114315762
N-(4-bromobutan-2-yl)-2-hydroxy-5-methylbenzamide
CID 83180515
5-bromo-2-hydroxy-N-(2-methylbutyl)benzamide
CID 107729737
2-amino-N-(3-hydroxy-2-methylpropyl)-5-methylbenzamide
CID 65036645
N-(2-amino-2-cyclopropylethyl)-2-hydroxy-5-methylbenzamide
CID 55242936
4-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 81110667
5-bromo-2-hydroxy-N-(4-hydroxy-2-methylpentyl)benzamide
CID 111662219
2-hydroxy-5-methyl-N-(3-methylbutan-2-yl)benzamide
CID 43084907
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-hydroxy-5-methylbenzamide
CID 111451372
2-amino-5-methyl-N-(2-methylpropyl)benzamide
CID 62074325

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-methylpropyl)-2-hydroxy-5-methylbenzamide?
The IUPAC name of N-(3-bromo-2-methylpropyl)-2-hydroxy-5-methylbenzamide (CID 114313317) is N-(3-bromo-2-methylpropyl)-2-hydroxy-5-methylbenzamide.
What is the SMILES notation for N-(3-bromo-2-methylpropyl)-2-hydroxy-5-methylbenzamide?
The canonical SMILES for N-(3-bromo-2-methylpropyl)-2-hydroxy-5-methylbenzamide is Cc1ccc(O)c(C(=O)NCC(C)CBr)c1.
What is the InChIKey of N-(3-bromo-2-methylpropyl)-2-hydroxy-5-methylbenzamide?
The InChIKey is LMSYTIITQBUJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-8-3-4-11(15)10(5-8)12(16)14-7-9(2)6-13/h3-5,9,15H,6-7H2,1-2H3,(H,14,16).
What are the key properties of N-(3-bromo-2-methylpropyl)-2-hydroxy-5-methylbenzamide?
N-(3-bromo-2-methylpropyl)-2-hydroxy-5-methylbenzamide has a molecular weight of 286.17 g/mol, XLogP of 2.46, 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-methylpropyl)-2-hydroxy-5-methylbenzamide is sourced from PubChem (CID 114313317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).