2-[(3-aminophenyl)methyl-methylamino]-6-bromobenzamide

C15H16BrN3O — CID 114887491

IUPAC2-[(3-aminophenyl)methyl-methylamino]-6-bromobenzamide
SMILESCN(Cc1cccc(N)c1)c1cccc(Br)c1C(N)=O
InChIInChI=1S/C15H16BrN3O/c1-19(9-10-4-2-5-11(17)8-10)13-7-3-6-12(16)14(13)15(18)20/h2-8H,9,17H2,1H3,(H2,18,20)
InChIKeyAGYWRHIULIGVDI-UHFFFAOYSA-N
MW334.22 g/mol
LogP2.77
Rot. Bonds4

About 2-[(3-aminophenyl)methyl-methylamino]-6-bromobenzamide

2-[(3-aminophenyl)methyl-methylamino]-6-bromobenzamide (PubChem CID 114887491) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is 2-[(3-aminophenyl)methyl-methylamino]-6-bromobenzamide.

Molecular Properties

Compound Name2-[(3-aminophenyl)methyl-methylamino]-6-bromobenzamide
PubChem CID114887491
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name2-[(3-aminophenyl)methyl-methylamino]-6-bromobenzamide
SMILESCN(Cc1cccc(N)c1)c1cccc(Br)c1C(N)=O
InChIInChI=1S/C15H16BrN3O/c1-19(9-10-4-2-5-11(17)8-10)13-7-3-6-12(16)14(13)15(18)20/h2-8H,9,17H2,1H3,(H2,18,20)
InChIKeyAGYWRHIULIGVDI-UHFFFAOYSA-N
XLogP2.77
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-2-chlorophenyl)methyl-methylamino]-6-bromobenzamide
CID 114887499
2-bromo-6-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 114882056
N-[(3-aminophenyl)methyl]-N-methylacetamide
CID 28819680
3-[[(3-aminophenyl)methyl-methylamino]methyl]benzamide
CID 43457958
2-amino-3-[benzyl(methyl)amino]benzamide
CID 115544396
2-bromo-6-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 114882059
2-bromo-6-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
CID 114881999
5-amino-2-[(3-bromophenyl)methyl-methylamino]benzoic acid
CID 61416177
3-amino-4-[(3-bromophenyl)methyl-methylamino]benzamide
CID 61415810
4-[(3-amino-N-methylanilino)methyl]benzamide
CID 61295633
2-bromo-6-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide
CID 114882178
1-[2-[(3-bromophenyl)methyl-methylamino]-6-fluorophenyl]ethanone
CID 61068200

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminophenyl)methyl-methylamino]-6-bromobenzamide?
The IUPAC name of 2-[(3-aminophenyl)methyl-methylamino]-6-bromobenzamide (CID 114887491) is 2-[(3-aminophenyl)methyl-methylamino]-6-bromobenzamide.
What is the SMILES notation for 2-[(3-aminophenyl)methyl-methylamino]-6-bromobenzamide?
The canonical SMILES for 2-[(3-aminophenyl)methyl-methylamino]-6-bromobenzamide is CN(Cc1cccc(N)c1)c1cccc(Br)c1C(N)=O.
What is the InChIKey of 2-[(3-aminophenyl)methyl-methylamino]-6-bromobenzamide?
The InChIKey is AGYWRHIULIGVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O/c1-19(9-10-4-2-5-11(17)8-10)13-7-3-6-12(16)14(13)15(18)20/h2-8H,9,17H2,1H3,(H2,18,20).
What are the key properties of 2-[(3-aminophenyl)methyl-methylamino]-6-bromobenzamide?
2-[(3-aminophenyl)methyl-methylamino]-6-bromobenzamide has a molecular weight of 334.22 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminophenyl)methyl-methylamino]-6-bromobenzamide is sourced from PubChem (CID 114887491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).