2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide

C13H18BrNO2 — CID 81110423

IUPAC2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)N[C@H](CO)C(C)C)c1
InChIInChI=1S/C13H18BrNO2/c1-8(2)12(7-16)15-13(17)10-6-9(3)4-5-11(10)14/h4-6,8,12,16H,7H2,1-3H3,(H,15,17)/t12-/m1/s1
InChIKeyKWSLWTIHNIWNSV-GFCCVEGCSA-N
MW300.20 g/mol
LogP2.50
Rot. Bonds4

About 2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide

2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide (PubChem CID 81110423) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide
PubChem CID81110423
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)N[C@H](CO)C(C)C)c1
InChIInChI=1S/C13H18BrNO2/c1-8(2)12(7-16)15-13(17)10-6-9(3)4-5-11(10)14/h4-6,8,12,16H,7H2,1-3H3,(H,15,17)/t12-/m1/s1
InChIKeyKWSLWTIHNIWNSV-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

N-(1-amino-3-methylbutan-2-yl)-2-bromo-5-methylbenzamide
CID 81111788
2-bromo-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide
CID 81002971
2-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide
CID 107032026
N-[(2S)-1-amino-1-oxopropan-2-yl]-2-bromo-5-methylbenzamide
CID 171385167
N-(1-amino-1-oxopropan-2-yl)-2-bromo-5-methylbenzamide
CID 80980301
4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide
CID 79246429
methyl 2-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoate
CID 80979700
methyl 2-[(2-bromo-5-methylbenzoyl)amino]propanoate
CID 81109488
2,5-dibromo-N-(1-chloro-4-methylpentan-3-yl)benzamide
CID 106354942
2-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-iodobenzamide
CID 106355270
2-bromo-N-(2-chloropropyl)-5-methylbenzamide
CID 114296737
2-bromo-N-(1-cyclopentylethyl)-5-methylbenzamide
CID 81002782

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide?
The IUPAC name of 2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide (CID 81110423) is 2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide.
What is the SMILES notation for 2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide?
The canonical SMILES for 2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide is Cc1ccc(Br)c(C(=O)N[C@H](CO)C(C)C)c1.
What is the InChIKey of 2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide?
The InChIKey is KWSLWTIHNIWNSV-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-8(2)12(7-16)15-13(17)10-6-9(3)4-5-11(10)14/h4-6,8,12,16H,7H2,1-3H3,(H,15,17)/t12-/m1/s1.
What are the key properties of 2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide?
2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-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 2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide is sourced from PubChem (CID 81110423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).