4-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbenzamide

C17H18BrNO2 — CID 115874287

IUPAC4-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbenzamide
SMILESCc1cc(C(=O)NC(CO)Cc2ccccc2)ccc1Br
InChIInChI=1S/C17H18BrNO2/c1-12-9-14(7-8-16(12)18)17(21)19-15(11-20)10-13-5-3-2-4-6-13/h2-9,15,20H,10-11H2,1H3,(H,19,21)
InChIKeySTNCUIOFRYVOAB-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.09
Rot. Bonds5

About 4-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbenzamide

4-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbenzamide (PubChem CID 115874287) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 4-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbenzamide
PubChem CID115874287
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name4-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbenzamide
SMILESCc1cc(C(=O)NC(CO)Cc2ccccc2)ccc1Br
InChIInChI=1S/C17H18BrNO2/c1-12-9-14(7-8-16(12)18)17(21)19-15(11-20)10-13-5-3-2-4-6-13/h2-9,15,20H,10-11H2,1H3,(H,19,21)
InChIKeySTNCUIOFRYVOAB-UHFFFAOYSA-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

3-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-methylbenzamide
CID 107861214
1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide
CID 102400382
3-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-5-methylbenzamide
CID 104852694
3,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 102103629
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]anthracene-2-carboxamide
CID 101341857
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpyridine-4-carboxamide
CID 107861142
3-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-6-methylpyridine-2-carboxamide
CID 136564699
4-bromo-3-chloro-N-(1-chloro-3-phenylpropan-2-yl)benzamide
CID 114300309
3-fluoro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-methylbenzamide
CID 102673606
3-bromo-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methylbenzamide
CID 102673913
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-6-methylpyridine-3-carboxamide
CID 102673588
3,5-dihydroxy-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 107861182

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbenzamide?
The IUPAC name of 4-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbenzamide (CID 115874287) is 4-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbenzamide.
What is the SMILES notation for 4-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbenzamide?
The canonical SMILES for 4-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbenzamide is Cc1cc(C(=O)NC(CO)Cc2ccccc2)ccc1Br.
What is the InChIKey of 4-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbenzamide?
The InChIKey is STNCUIOFRYVOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-12-9-14(7-8-16(12)18)17(21)19-15(11-20)10-13-5-3-2-4-6-13/h2-9,15,20H,10-11H2,1H3,(H,19,21).
What are the key properties of 4-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbenzamide?
4-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-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 4-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbenzamide is sourced from PubChem (CID 115874287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).