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

C17H18BrNO2 — CID 102673913

IUPAC3-bromo-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methylbenzamide
SMILESCc1c(Br)cccc1C(=O)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C17H18BrNO2/c1-12-15(8-5-9-16(12)18)17(21)19-14(11-20)10-13-6-3-2-4-7-13/h2-9,14,20H,10-11H2,1H3,(H,19,21)/t14-/m0/s1
InChIKeyHYTOSCKGOABBMG-AWEZNQCLSA-N
MW348.24 g/mol
LogP3.09
Rot. Bonds5

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

3-bromo-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methylbenzamide (PubChem CID 102673913) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-bromo-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methylbenzamide
PubChem CID102673913
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name3-bromo-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methylbenzamide
SMILESCc1c(Br)cccc1C(=O)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C17H18BrNO2/c1-12-15(8-5-9-16(12)18)17(21)19-14(11-20)10-13-6-3-2-4-7-13/h2-9,14,20H,10-11H2,1H3,(H,19,21)/t14-/m0/s1
InChIKeyHYTOSCKGOABBMG-AWEZNQCLSA-N
XLogP3.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 102673829
2-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 42364147
N-(1-hydroxy-3-phenylpropan-2-yl)-2-iodobenzamide
CID 6709695
(2S)-2-[(3-bromo-2-methylbenzoyl)amino]propanoic acid
CID 79010315
2,3-dichloro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 107861388
4-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbenzamide
CID 115874287
5-amino-2-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)benzamide
CID 63260701
2-benzoyl-N-(1-hydroxy-3-phenylpropan-2-yl)benzamide
CID 21190791
N-(1-amino-3-phenylpropan-2-yl)-2,3-dimethylbenzamide
CID 63755410
3-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-6-methylpyridine-2-carboxamide
CID 136564699
2-amino-5-bromo-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 107861126
4-bromo-2-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 102673615

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methylbenzamide?
The IUPAC name of 3-bromo-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methylbenzamide (CID 102673913) is 3-bromo-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methylbenzamide?
The canonical SMILES for 3-bromo-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methylbenzamide is Cc1c(Br)cccc1C(=O)N[C@H](CO)Cc1ccccc1.
What is the InChIKey of 3-bromo-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methylbenzamide?
The InChIKey is HYTOSCKGOABBMG-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-12-15(8-5-9-16(12)18)17(21)19-14(11-20)10-13-6-3-2-4-7-13/h2-9,14,20H,10-11H2,1H3,(H,19,21)/t14-/m0/s1.
What are the key properties of 3-bromo-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methylbenzamide?
3-bromo-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methylbenzamide has a molecular weight of 348.24 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 102673913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).