4-bromo-N-(4-hydroxypentan-2-yl)-2-methylbenzamide

C13H18BrNO2 — CID 113376588

IUPAC4-bromo-N-(4-hydroxypentan-2-yl)-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)NC(C)CC(C)O
InChIInChI=1S/C13H18BrNO2/c1-8-6-11(14)4-5-12(8)13(17)15-9(2)7-10(3)16/h4-6,9-10,16H,7H2,1-3H3,(H,15,17)
InChIKeyITBJOZWMWCENSM-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.65
Rot. Bonds4

About 4-bromo-N-(4-hydroxypentan-2-yl)-2-methylbenzamide

4-bromo-N-(4-hydroxypentan-2-yl)-2-methylbenzamide (PubChem CID 113376588) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 4-bromo-N-(4-hydroxypentan-2-yl)-2-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(4-hydroxypentan-2-yl)-2-methylbenzamide
PubChem CID113376588
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name4-bromo-N-(4-hydroxypentan-2-yl)-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)NC(C)CC(C)O
InChIInChI=1S/C13H18BrNO2/c1-8-6-11(14)4-5-12(8)13(17)15-9(2)7-10(3)16/h4-6,9-10,16H,7H2,1-3H3,(H,15,17)
InChIKeyITBJOZWMWCENSM-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-4-bromo-2-methylbenzamide;hydrochloride
CID 120507967
4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide
CID 79246429
ethyl 2-[(4-bromo-2-methylbenzoyl)amino]propanoate
CID 61344248
(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3-methylbutanoic acid
CID 61136401
2-amino-N-(4-hydroxypentan-2-yl)-5-methylbenzamide
CID 113375955
4-bromo-N-[1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2-methylbenzamide
CID 122157400
N-(4-hydroxypentan-2-yl)-2,6-dimethylpyridine-3-carboxamide
CID 113376501
4-bromo-N-(3-bromobutyl)-2-methylbenzamide
CID 114312653
(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144938
N-(4-hydroxypentan-2-yl)-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 113384178
2-amino-4-bromo-N-(4-methylhexan-2-yl)benzamide
CID 79721645
4-bromo-N-butan-2-yl-2-hydroxybenzamide
CID 47435868

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-hydroxypentan-2-yl)-2-methylbenzamide?
The IUPAC name of 4-bromo-N-(4-hydroxypentan-2-yl)-2-methylbenzamide (CID 113376588) is 4-bromo-N-(4-hydroxypentan-2-yl)-2-methylbenzamide.
What is the SMILES notation for 4-bromo-N-(4-hydroxypentan-2-yl)-2-methylbenzamide?
The canonical SMILES for 4-bromo-N-(4-hydroxypentan-2-yl)-2-methylbenzamide is Cc1cc(Br)ccc1C(=O)NC(C)CC(C)O.
What is the InChIKey of 4-bromo-N-(4-hydroxypentan-2-yl)-2-methylbenzamide?
The InChIKey is ITBJOZWMWCENSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-8-6-11(14)4-5-12(8)13(17)15-9(2)7-10(3)16/h4-6,9-10,16H,7H2,1-3H3,(H,15,17).
What are the key properties of 4-bromo-N-(4-hydroxypentan-2-yl)-2-methylbenzamide?
4-bromo-N-(4-hydroxypentan-2-yl)-2-methylbenzamide has a molecular weight of 300.20 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-hydroxypentan-2-yl)-2-methylbenzamide is sourced from PubChem (CID 113376588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).