4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide

C13H18BrNO2 — CID 79246429

IUPAC4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)N[C@H](CO)C(C)C
InChIInChI=1S/C13H18BrNO2/c1-8(2)12(7-16)15-13(17)11-5-4-10(14)6-9(11)3/h4-6,8,12,16H,7H2,1-3H3,(H,15,17)/t12-/m1/s1
InChIKeyZXGDOCFFKZSQOQ-GFCCVEGCSA-N
MW300.20 g/mol
LogP2.50
Rot. Bonds4

About 4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide

4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide (PubChem CID 79246429) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide
PubChem CID79246429
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)N[C@H](CO)C(C)C
InChIInChI=1S/C13H18BrNO2/c1-8(2)12(7-16)15-13(17)11-5-4-10(14)6-9(11)3/h4-6,8,12,16H,7H2,1-3H3,(H,15,17)/t12-/m1/s1
InChIKeyZXGDOCFFKZSQOQ-GFCCVEGCSA-N
XLogP2.50
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 ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide
CID 91660036
(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3-methylbutanoic acid
CID 61136401
4-bromo-N-(4-hydroxypentan-2-yl)-2-methylbenzamide
CID 113376588
N-[(2S)-1-aminopropan-2-yl]-4-bromo-2-methylbenzamide;hydrochloride
CID 120507967
2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide
CID 81110423
ethyl 2-[(4-bromo-2-methylbenzoyl)amino]propanoate
CID 61344248
3,5-dibromo-N-(1-hydroxy-3-methylbutan-2-yl)benzamide
CID 107973108
5-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-2-methylbenzamide
CID 79252704
(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144938
4-bromo-N-[1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2-methylbenzamide
CID 122157400
2-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide
CID 107032026
4-bromo-2-fluoro-N-(2-methylpentan-3-yl)benzamide
CID 54949695

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide?
The IUPAC name of 4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide (CID 79246429) is 4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide.
What is the SMILES notation for 4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide?
The canonical SMILES for 4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide is Cc1cc(Br)ccc1C(=O)N[C@H](CO)C(C)C.
What is the InChIKey of 4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide?
The InChIKey is ZXGDOCFFKZSQOQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-8(2)12(7-16)15-13(17)11-5-4-10(14)6-9(11)3/h4-6,8,12,16H,7H2,1-3H3,(H,15,17)/t12-/m1/s1.
What are the key properties of 4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide?
4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide has a molecular weight of 300.20 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 79246429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).