N-[(2-bromophenyl)methyl]-3,4-dihydroxy-N-methylbenzamide

C15H14BrNO3 — CID 103955411

IUPACN-[(2-bromophenyl)methyl]-3,4-dihydroxy-N-methylbenzamide
SMILESCN(Cc1ccccc1Br)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C15H14BrNO3/c1-17(9-11-4-2-3-5-12(11)16)15(20)10-6-7-13(18)14(19)8-10/h2-8,18-19H,9H2,1H3
InChIKeyANGMLVRCRWONTD-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.13
Rot. Bonds3

About N-[(2-bromophenyl)methyl]-3,4-dihydroxy-N-methylbenzamide

N-[(2-bromophenyl)methyl]-3,4-dihydroxy-N-methylbenzamide (PubChem CID 103955411) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-3,4-dihydroxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-3,4-dihydroxy-N-methylbenzamide
PubChem CID103955411
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC NameN-[(2-bromophenyl)methyl]-3,4-dihydroxy-N-methylbenzamide
SMILESCN(Cc1ccccc1Br)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C15H14BrNO3/c1-17(9-11-4-2-3-5-12(11)16)15(20)10-6-7-13(18)14(19)8-10/h2-8,18-19H,9H2,1H3
InChIKeyANGMLVRCRWONTD-UHFFFAOYSA-N
XLogP3.13
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[(2-bromophenyl)methyl]-N,4-dimethylbenzamide
CID 81472236
N-[(2-bromophenyl)methyl]-N-methyl-4-methylsulfinylbenzamide
CID 78794386
4-bromo-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide
CID 47230441
N-[(2-bromophenyl)methyl]-3-cyano-N-methylbenzamide
CID 34867585
3-bromo-N-[(2-hydroxyphenyl)methyl]-4-methoxy-N-methylbenzamide
CID 60978582
N-[(2-bromophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 32812242
2-(aminomethyl)-N-[(2-bromophenyl)methyl]-N-methylpyridine-4-carboxamide
CID 114325937
3-bromo-4-fluoro-N-[(2-fluorophenyl)methyl]-N-methylbenzamide
CID 103706385
N-[(2-bromophenyl)methyl]-N-methyl-3-propoxybenzamide
CID 55770837
4,5-dibromo-N-[(2-bromophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 78906851
2-bromo-N-[(2-bromophenyl)methyl]-6-fluoro-N-methylbenzamide
CID 114559308
N-[(2-bromophenyl)methyl]-N-methyl-4-sulfanylthiophene-2-carboxamide
CID 107024313

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-3,4-dihydroxy-N-methylbenzamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-3,4-dihydroxy-N-methylbenzamide (CID 103955411) is N-[(2-bromophenyl)methyl]-3,4-dihydroxy-N-methylbenzamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-3,4-dihydroxy-N-methylbenzamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-3,4-dihydroxy-N-methylbenzamide is CN(Cc1ccccc1Br)C(=O)c1ccc(O)c(O)c1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-3,4-dihydroxy-N-methylbenzamide?
The InChIKey is ANGMLVRCRWONTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-17(9-11-4-2-3-5-12(11)16)15(20)10-6-7-13(18)14(19)8-10/h2-8,18-19H,9H2,1H3.
What are the key properties of N-[(2-bromophenyl)methyl]-3,4-dihydroxy-N-methylbenzamide?
N-[(2-bromophenyl)methyl]-3,4-dihydroxy-N-methylbenzamide has a molecular weight of 336.19 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-3,4-dihydroxy-N-methylbenzamide is sourced from PubChem (CID 103955411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).