3-bromo-N-(3-hydroxy-3-phenylpropyl)-2-methylbenzamide

C17H18BrNO2 — CID 111471803

IUPAC3-bromo-N-(3-hydroxy-3-phenylpropyl)-2-methylbenzamide
SMILESCc1c(Br)cccc1C(=O)NCCC(O)c1ccccc1
InChIInChI=1S/C17H18BrNO2/c1-12-14(8-5-9-15(12)18)17(21)19-11-10-16(20)13-6-3-2-4-7-13/h2-9,16,20H,10-11H2,1H3,(H,19,21)
InChIKeyFOTCCNZWNMRJBV-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.61
Rot. Bonds5

About 3-bromo-N-(3-hydroxy-3-phenylpropyl)-2-methylbenzamide

3-bromo-N-(3-hydroxy-3-phenylpropyl)-2-methylbenzamide (PubChem CID 111471803) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-bromo-N-(3-hydroxy-3-phenylpropyl)-2-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(3-hydroxy-3-phenylpropyl)-2-methylbenzamide
PubChem CID111471803
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name3-bromo-N-(3-hydroxy-3-phenylpropyl)-2-methylbenzamide
SMILESCc1c(Br)cccc1C(=O)NCCC(O)c1ccccc1
InChIInChI=1S/C17H18BrNO2/c1-12-14(8-5-9-15(12)18)17(21)19-11-10-16(20)13-6-3-2-4-7-13/h2-9,16,20H,10-11H2,1H3,(H,19,21)
InChIKeyFOTCCNZWNMRJBV-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-(3-hydroxy-4-methylpentyl)-2-methylbenzamide
CID 111470382
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N-[(3S)-3-hydroxy-3-phenylpropyl]naphthalene-1-carboxamide
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N-(3-hydroxy-3-phenylpropyl)-2,3-dimethyl-1H-indole-7-carboxamide
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2-bromo-N-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]benzamide
CID 100696524
3-bromo-N-(4-bromopentyl)-2-methylbenzamide
CID 106130435
2-chloro-N-(3-hydroxy-3-phenylpropyl)-4,5-dimethylbenzamide
CID 110027727
N-(3-hydroxy-3-phenylpropyl)acetamide
CID 67579721
3-bromo-N-(2-bromopropyl)-2-methylbenzamide
CID 114308590
3-chloro-N-(2-hydroxy-2-phenylethyl)-2-methylbenzamide
CID 107097712
5-bromo-N-(3-hydroxy-3-phenylpropyl)furan-2-carboxamide
CID 90499560
5-chloro-2-fluoro-N-(3-hydroxy-3-phenylpropyl)benzamide
CID 111471543

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-hydroxy-3-phenylpropyl)-2-methylbenzamide?
The IUPAC name of 3-bromo-N-(3-hydroxy-3-phenylpropyl)-2-methylbenzamide (CID 111471803) is 3-bromo-N-(3-hydroxy-3-phenylpropyl)-2-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(3-hydroxy-3-phenylpropyl)-2-methylbenzamide?
The canonical SMILES for 3-bromo-N-(3-hydroxy-3-phenylpropyl)-2-methylbenzamide is Cc1c(Br)cccc1C(=O)NCCC(O)c1ccccc1.
What is the InChIKey of 3-bromo-N-(3-hydroxy-3-phenylpropyl)-2-methylbenzamide?
The InChIKey is FOTCCNZWNMRJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-12-14(8-5-9-15(12)18)17(21)19-11-10-16(20)13-6-3-2-4-7-13/h2-9,16,20H,10-11H2,1H3,(H,19,21).
What are the key properties of 3-bromo-N-(3-hydroxy-3-phenylpropyl)-2-methylbenzamide?
3-bromo-N-(3-hydroxy-3-phenylpropyl)-2-methylbenzamide has a molecular weight of 348.24 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-hydroxy-3-phenylpropyl)-2-methylbenzamide is sourced from PubChem (CID 111471803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).