2-bromo-N-(2-hydroxy-3-methylphenyl)-3-methylbutanamide

C12H16BrNO2 — CID 14234670

IUPAC2-bromo-N-(2-hydroxy-3-methylphenyl)-3-methylbutanamide
SMILESCc1cccc(NC(=O)C(Br)C(C)C)c1O
InChIInChI=1S/C12H16BrNO2/c1-7(2)10(13)12(16)14-9-6-4-5-8(3)11(9)15/h4-7,10,15H,1-3H3,(H,14,16)
InChIKeyCKLCTRHQSDJDFF-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.06
Rot. Bonds3

About 2-bromo-N-(2-hydroxy-3-methylphenyl)-3-methylbutanamide

2-bromo-N-(2-hydroxy-3-methylphenyl)-3-methylbutanamide (PubChem CID 14234670) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-bromo-N-(2-hydroxy-3-methylphenyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-(2-hydroxy-3-methylphenyl)-3-methylbutanamide
PubChem CID14234670
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name2-bromo-N-(2-hydroxy-3-methylphenyl)-3-methylbutanamide
SMILESCc1cccc(NC(=O)C(Br)C(C)C)c1O
InChIInChI=1S/C12H16BrNO2/c1-7(2)10(13)12(16)14-9-6-4-5-8(3)11(9)15/h4-7,10,15H,1-3H3,(H,14,16)
InChIKeyCKLCTRHQSDJDFF-UHFFFAOYSA-N
XLogP3.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(2-hydroxyphenyl)-3-methylbutanamide
CID 14234666
4-amino-N-(2-hydroxy-3-methylphenyl)-2-methylbutanamide
CID 80545256
3-amino-N-(2-hydroxy-3-methylphenyl)-2-methylpropanamide
CID 79602866
(2R)-2-amino-N-(2-hydroxy-3-methylphenyl)-3,3-dimethylbutanamide
CID 103930188
3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid
CID 43695905
2-bromo-3-methyl-N-naphthalen-1-ylbutanamide
CID 4074049
2-amino-N-(2-hydroxy-3-methylphenyl)-3-methylpentanamide
CID 79602659
(2S)-2-amino-N-(2-hydroxy-3-methylphenyl)-3-methylpentanamide
CID 79602661
2-bromo-N-(2,5-dimethylphenyl)-3-methylbutanamide
CID 24710246
(2S)-2-amino-N-(2-hydroxy-3-methylphenyl)pentanamide
CID 107570097
(2R)-N-(2-hydroxy-3-methylphenyl)-2-(3-methylphenoxy)propanamide
CID 95788721
(2S)-2-amino-N-(2-hydroxy-3-methylphenyl)-3-phenylpropanamide
CID 79602874

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-hydroxy-3-methylphenyl)-3-methylbutanamide?
The IUPAC name of 2-bromo-N-(2-hydroxy-3-methylphenyl)-3-methylbutanamide (CID 14234670) is 2-bromo-N-(2-hydroxy-3-methylphenyl)-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-(2-hydroxy-3-methylphenyl)-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-(2-hydroxy-3-methylphenyl)-3-methylbutanamide is Cc1cccc(NC(=O)C(Br)C(C)C)c1O.
What is the InChIKey of 2-bromo-N-(2-hydroxy-3-methylphenyl)-3-methylbutanamide?
The InChIKey is CKLCTRHQSDJDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-7(2)10(13)12(16)14-9-6-4-5-8(3)11(9)15/h4-7,10,15H,1-3H3,(H,14,16).
What are the key properties of 2-bromo-N-(2-hydroxy-3-methylphenyl)-3-methylbutanamide?
2-bromo-N-(2-hydroxy-3-methylphenyl)-3-methylbutanamide has a molecular weight of 286.17 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-hydroxy-3-methylphenyl)-3-methylbutanamide is sourced from PubChem (CID 14234670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).