5-amino-2-[(3-bromophenyl)methyl-methylamino]benzoic acid

C15H15BrN2O2 — CID 61416177

IUPAC5-amino-2-[(3-bromophenyl)methyl-methylamino]benzoic acid
SMILESCN(Cc1cccc(Br)c1)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C15H15BrN2O2/c1-18(9-10-3-2-4-11(16)7-10)14-6-5-12(17)8-13(14)15(19)20/h2-8H,9,17H2,1H3,(H,19,20)
InChIKeyKXLXGEUMVUICTF-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.37
Rot. Bonds4

About 5-amino-2-[(3-bromophenyl)methyl-methylamino]benzoic acid

5-amino-2-[(3-bromophenyl)methyl-methylamino]benzoic acid (PubChem CID 61416177) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 5-amino-2-[(3-bromophenyl)methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[(3-bromophenyl)methyl-methylamino]benzoic acid
PubChem CID61416177
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name5-amino-2-[(3-bromophenyl)methyl-methylamino]benzoic acid
SMILESCN(Cc1cccc(Br)c1)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C15H15BrN2O2/c1-18(9-10-3-2-4-11(16)7-10)14-6-5-12(17)8-13(14)15(19)20/h2-8H,9,17H2,1H3,(H,19,20)
InChIKeyKXLXGEUMVUICTF-UHFFFAOYSA-N
XLogP3.37
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(3-bromophenyl)methyl-methylamino]phenyl]ethanone
CID 61416058
5-amino-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid
CID 103038310
4-bromo-1-N-[(3-bromophenyl)methyl]-1-N-methylbenzene-1,2-diamine
CID 61415618
3-amino-4-[(3-bromophenyl)methyl-methylamino]benzamide
CID 61415810
5-amino-N-[(3-bromophenyl)methyl]-2-chloro-N-methylbenzamide
CID 61139486
5-bromo-2-[methyl(thiophen-3-ylmethyl)amino]benzoic acid
CID 114895625
2-amino-5-[(3-bromophenyl)methyl-methylamino]benzamide
CID 61416275
4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 43364770
5-amino-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]benzoic acid
CID 63116689
5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoic acid
CID 63116676
5-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid
CID 63773831
methyl 2-amino-5-[(3-bromophenyl)methyl-methylamino]benzoate
CID 63423524

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(3-bromophenyl)methyl-methylamino]benzoic acid?
The IUPAC name of 5-amino-2-[(3-bromophenyl)methyl-methylamino]benzoic acid (CID 61416177) is 5-amino-2-[(3-bromophenyl)methyl-methylamino]benzoic acid.
What is the SMILES notation for 5-amino-2-[(3-bromophenyl)methyl-methylamino]benzoic acid?
The canonical SMILES for 5-amino-2-[(3-bromophenyl)methyl-methylamino]benzoic acid is CN(Cc1cccc(Br)c1)c1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-[(3-bromophenyl)methyl-methylamino]benzoic acid?
The InChIKey is KXLXGEUMVUICTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-18(9-10-3-2-4-11(16)7-10)14-6-5-12(17)8-13(14)15(19)20/h2-8H,9,17H2,1H3,(H,19,20).
What are the key properties of 5-amino-2-[(3-bromophenyl)methyl-methylamino]benzoic acid?
5-amino-2-[(3-bromophenyl)methyl-methylamino]benzoic acid has a molecular weight of 335.20 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(3-bromophenyl)methyl-methylamino]benzoic acid is sourced from PubChem (CID 61416177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).