2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide

C12H16BrNO2 — CID 105342980

IUPAC2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide
SMILESCC[C@@H](CO)NC(=O)c1cccc(C)c1Br
InChIInChI=1S/C12H16BrNO2/c1-3-9(7-15)14-12(16)10-6-4-5-8(2)11(10)13/h4-6,9,15H,3,7H2,1-2H3,(H,14,16)/t9-/m0/s1
InChIKeyQHZLLCIGIYYEJE-VIFPVBQESA-N
MW286.17 g/mol
LogP2.26
Rot. Bonds4

About 2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide

2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide (PubChem CID 105342980) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide
PubChem CID105342980
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide
SMILESCC[C@@H](CO)NC(=O)c1cccc(C)c1Br
InChIInChI=1S/C12H16BrNO2/c1-3-9(7-15)14-12(16)10-6-4-5-8(2)11(10)13/h4-6,9,15H,3,7H2,1-2H3,(H,14,16)/t9-/m0/s1
InChIKeyQHZLLCIGIYYEJE-VIFPVBQESA-N
XLogP2.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-bromo-3-methylbenzoyl)amino]pentanoic acid
CID 107981531
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-bromo-3-methylbenzamide
CID 107982269
2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methylbenzamide
CID 103855412
2-amino-N-(1,3-dihydroxypropan-2-yl)-3-methylbenzamide
CID 65310154
2-amino-3-methyl-N-pentan-3-ylbenzamide
CID 16772224
4-amino-N-[(2R)-1-hydroxybutan-2-yl]-2-methylbenzamide
CID 107211238
2-bromo-N-(4-chlorobutan-2-yl)-3-methylbenzamide
CID 107984013
3-amino-2-bromo-N-(1-hydroxypentan-3-yl)benzamide
CID 113495433
8-[[(2R)-1-hydroxybutan-2-yl]carbamoyl]naphthalene-1-carboxylic acid
CID 107214770
5-amino-2-bromo-N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 107211516
2-bromo-N-(4-chloropentan-2-yl)-3-methylbenzamide
CID 107984018
2-[(2-bromo-3-methylbenzoyl)amino]pent-4-enoic acid
CID 107981530

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide?
The IUPAC name of 2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide (CID 105342980) is 2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for 2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide?
The canonical SMILES for 2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide is CC[C@@H](CO)NC(=O)c1cccc(C)c1Br.
What is the InChIKey of 2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide?
The InChIKey is QHZLLCIGIYYEJE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-3-9(7-15)14-12(16)10-6-4-5-8(2)11(10)13/h4-6,9,15H,3,7H2,1-2H3,(H,14,16)/t9-/m0/s1.
What are the key properties of 2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide?
2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide has a molecular weight of 286.17 g/mol, XLogP of 2.26, 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-hydroxybutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 105342980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).