N-(2-bromo-1-phenylethyl)-3,4-dihydroxybenzamide

C15H14BrNO3 — CID 107729033

IUPACN-(2-bromo-1-phenylethyl)-3,4-dihydroxybenzamide
SMILESO=C(NC(CBr)c1ccccc1)c1ccc(O)c(O)c1
InChIInChI=1S/C15H14BrNO3/c16-9-12(10-4-2-1-3-5-10)17-15(20)11-6-7-13(18)14(19)8-11/h1-8,12,18-19H,9H2,(H,17,20)
InChIKeyGBFISKIJDVMFFK-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.96
Rot. Bonds4

About N-(2-bromo-1-phenylethyl)-3,4-dihydroxybenzamide

N-(2-bromo-1-phenylethyl)-3,4-dihydroxybenzamide (PubChem CID 107729033) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is N-(2-bromo-1-phenylethyl)-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-(2-bromo-1-phenylethyl)-3,4-dihydroxybenzamide
PubChem CID107729033
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC NameN-(2-bromo-1-phenylethyl)-3,4-dihydroxybenzamide
SMILESO=C(NC(CBr)c1ccccc1)c1ccc(O)c(O)c1
InChIInChI=1S/C15H14BrNO3/c16-9-12(10-4-2-1-3-5-10)17-15(20)11-6-7-13(18)14(19)8-11/h1-8,12,18-19H,9H2,(H,17,20)
InChIKeyGBFISKIJDVMFFK-UHFFFAOYSA-N
XLogP2.96
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3,4-dihydroxy-N-(2-hydroxy-1-phenylethyl)benzamide
CID 103958252
N-(2-bromo-1-phenylethyl)-3-chloro-4-methylbenzamide
CID 114311152
3-chloro-N-(2-chloro-1-phenylethyl)-4-hydroxybenzamide
CID 114300062
3-chloro-4-hydroxy-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]benzamide
CID 95972136
N-(2-bromo-1-phenylethyl)-5-methylpyridine-3-carboxamide
CID 113274774
3,4-dihydroxy-N-(2-oxo-1-phenylethyl)benzamide
CID 23038061
3-hydroxy-N-(2-hydroxy-1-phenylethyl)-4-iodobenzamide
CID 104630304
[(1R)-2-bromo-1-phenylethyl]carbamic acid
CID 146309654
N-(2-bromo-1-phenylethyl)-4-hydroxy-2-methylbenzamide
CID 107673091
N-(2-bromo-1-phenylethyl)pyridine-3-carboxamide
CID 113274720
4-hydroxy-N-[(1R)-2-methoxy-1-phenylethyl]-3-methylbenzamide
CID 143001995
1-N,3-N-bis[(1S)-2-hydroxy-1-phenylethyl]benzene-1,3-dicarboxamide
CID 71413066

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-1-phenylethyl)-3,4-dihydroxybenzamide?
The IUPAC name of N-(2-bromo-1-phenylethyl)-3,4-dihydroxybenzamide (CID 107729033) is N-(2-bromo-1-phenylethyl)-3,4-dihydroxybenzamide.
What is the SMILES notation for N-(2-bromo-1-phenylethyl)-3,4-dihydroxybenzamide?
The canonical SMILES for N-(2-bromo-1-phenylethyl)-3,4-dihydroxybenzamide is O=C(NC(CBr)c1ccccc1)c1ccc(O)c(O)c1.
What is the InChIKey of N-(2-bromo-1-phenylethyl)-3,4-dihydroxybenzamide?
The InChIKey is GBFISKIJDVMFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c16-9-12(10-4-2-1-3-5-10)17-15(20)11-6-7-13(18)14(19)8-11/h1-8,12,18-19H,9H2,(H,17,20).
What are the key properties of N-(2-bromo-1-phenylethyl)-3,4-dihydroxybenzamide?
N-(2-bromo-1-phenylethyl)-3,4-dihydroxybenzamide has a molecular weight of 336.19 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-1-phenylethyl)-3,4-dihydroxybenzamide is sourced from PubChem (CID 107729033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).