N-(1-bromo-3-phenylpropan-2-yl)-2,6-dihydroxybenzamide

C16H16BrNO3 — CID 107691100

IUPACN-(1-bromo-3-phenylpropan-2-yl)-2,6-dihydroxybenzamide
SMILESO=C(NC(CBr)Cc1ccccc1)c1c(O)cccc1O
InChIInChI=1S/C16H16BrNO3/c17-10-12(9-11-5-2-1-3-6-11)18-16(21)15-13(19)7-4-8-14(15)20/h1-8,12,19-20H,9-10H2,(H,18,21)
InChIKeyBWMQSFNAHQKFMP-UHFFFAOYSA-N
MW350.21 g/mol
LogP2.83
Rot. Bonds5

About N-(1-bromo-3-phenylpropan-2-yl)-2,6-dihydroxybenzamide

N-(1-bromo-3-phenylpropan-2-yl)-2,6-dihydroxybenzamide (PubChem CID 107691100) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is N-(1-bromo-3-phenylpropan-2-yl)-2,6-dihydroxybenzamide.

Molecular Properties

Compound NameN-(1-bromo-3-phenylpropan-2-yl)-2,6-dihydroxybenzamide
PubChem CID107691100
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC NameN-(1-bromo-3-phenylpropan-2-yl)-2,6-dihydroxybenzamide
SMILESO=C(NC(CBr)Cc1ccccc1)c1c(O)cccc1O
InChIInChI=1S/C16H16BrNO3/c17-10-12(9-11-5-2-1-3-6-11)18-16(21)15-13(19)7-4-8-14(15)20/h1-8,12,19-20H,9-10H2,(H,18,21)
InChIKeyBWMQSFNAHQKFMP-UHFFFAOYSA-N
XLogP2.83
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(1-bromo-3-phenylpropan-2-yl)-2-hydroxybenzamide
CID 114311235
N-(1-bromo-3-methoxypropan-2-yl)-2,6-dihydroxybenzamide
CID 106184915
N-(1-bromo-3-phenylpropan-2-yl)-2-phenylacetamide
CID 114311192
2,3-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 102673829
N-(4-bromo-3-methylbutan-2-yl)-2,6-dihydroxybenzamide
CID 107691210
N-(1-bromo-3-phenylpropan-2-yl)-3-fluoropyridine-4-carboxamide
CID 114311258
N-(1-bromo-3-phenylpropan-2-yl)cycloheptanecarboxamide
CID 114311229
1,3-bis(1-hydroxy-3-phenylpropan-2-yl)urea
CID 22088923
4-bromo-2-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 102673615
N-(1-phenyl-3-sulfanylpropan-2-yl)benzamide
CID 23344907
N-[(2S)-1-phenylbutan-2-yl]benzamide
CID 778631
1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide
CID 102400382

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-phenylpropan-2-yl)-2,6-dihydroxybenzamide?
The IUPAC name of N-(1-bromo-3-phenylpropan-2-yl)-2,6-dihydroxybenzamide (CID 107691100) is N-(1-bromo-3-phenylpropan-2-yl)-2,6-dihydroxybenzamide.
What is the SMILES notation for N-(1-bromo-3-phenylpropan-2-yl)-2,6-dihydroxybenzamide?
The canonical SMILES for N-(1-bromo-3-phenylpropan-2-yl)-2,6-dihydroxybenzamide is O=C(NC(CBr)Cc1ccccc1)c1c(O)cccc1O.
What is the InChIKey of N-(1-bromo-3-phenylpropan-2-yl)-2,6-dihydroxybenzamide?
The InChIKey is BWMQSFNAHQKFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c17-10-12(9-11-5-2-1-3-6-11)18-16(21)15-13(19)7-4-8-14(15)20/h1-8,12,19-20H,9-10H2,(H,18,21).
What are the key properties of N-(1-bromo-3-phenylpropan-2-yl)-2,6-dihydroxybenzamide?
N-(1-bromo-3-phenylpropan-2-yl)-2,6-dihydroxybenzamide has a molecular weight of 350.21 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-phenylpropan-2-yl)-2,6-dihydroxybenzamide is sourced from PubChem (CID 107691100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).