3-bromo-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide

C13H18BrNO2 — CID 99636875

IUPAC3-bromo-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)N[C@H](C)[C@@H](C)CO)c1
InChIInChI=1S/C13H18BrNO2/c1-8-4-11(6-12(14)5-8)13(17)15-10(3)9(2)7-16/h4-6,9-10,16H,7H2,1-3H3,(H,15,17)/t9-,10+/m0/s1
InChIKeyKNUNJESXURARSZ-VHSXEESVSA-N
MW300.20 g/mol
LogP2.50
Rot. Bonds4

About 3-bromo-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide

3-bromo-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide (PubChem CID 99636875) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-bromo-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide
PubChem CID99636875
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name3-bromo-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)N[C@H](C)[C@@H](C)CO)c1
InChIInChI=1S/C13H18BrNO2/c1-8-4-11(6-12(14)5-8)13(17)15-10(3)9(2)7-16/h4-6,9-10,16H,7H2,1-3H3,(H,15,17)/t9-,10+/m0/s1
InChIKeyKNUNJESXURARSZ-VHSXEESVSA-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

3-bromo-5-methyl-N-(3-methylpentan-2-yl)benzamide
CID 104852533
3-bromo-5-fluoro-N-(4-hydroxy-3-methylbutan-2-yl)benzamide
CID 113264397
3-bromo-5-methyl-N-pentan-3-ylbenzamide
CID 104851702
3-bromo-5-methyl-N-(3-oxopentan-2-yl)benzamide
CID 104851606
3-bromo-N-(1-ethoxypropan-2-yl)-5-methylbenzamide
CID 104852582
3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-methylbenzamide
CID 104860295
ethyl 2-[(3-bromo-5-methylbenzoyl)amino]propanoate
CID 104852542
3-bromo-N-(3,3-dimethylbutan-2-yl)-5-methylbenzamide
CID 104853017
2-[(3-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 104850643
3,5-dibromo-N-[(2S)-1-hydroxypropan-2-yl]benzamide
CID 103909357
(2R)-2-[(3-bromo-5-methylbenzoyl)amino]-4-methylpentanoic acid
CID 113460489
3-bromo-N-[(2R)-1-cyanopropan-2-yl]-5-methylbenzamide
CID 99605664

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide?
The IUPAC name of 3-bromo-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide (CID 99636875) is 3-bromo-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide?
The canonical SMILES for 3-bromo-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide is Cc1cc(Br)cc(C(=O)N[C@H](C)[C@@H](C)CO)c1.
What is the InChIKey of 3-bromo-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide?
The InChIKey is KNUNJESXURARSZ-VHSXEESVSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-8-4-11(6-12(14)5-8)13(17)15-10(3)9(2)7-16/h4-6,9-10,16H,7H2,1-3H3,(H,15,17)/t9-,10+/m0/s1.
What are the key properties of 3-bromo-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide?
3-bromo-N-[(2R,3R)-4-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 3-bromo-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide is sourced from PubChem (CID 99636875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).