3-amino-4-[2-(3-bromophenyl)ethylamino]benzoic acid

C15H15BrN2O2 — CID 115127628

IUPAC3-amino-4-[2-(3-bromophenyl)ethylamino]benzoic acid
SMILESNc1cc(C(=O)O)ccc1NCCc1cccc(Br)c1
InChIInChI=1S/C15H15BrN2O2/c16-12-3-1-2-10(8-12)6-7-18-14-5-4-11(15(19)20)9-13(14)17/h1-5,8-9,18H,6-7,17H2,(H,19,20)
InChIKeyUMNMLFPHUOXKJH-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.38
Rot. Bonds5

About 3-amino-4-[2-(3-bromophenyl)ethylamino]benzoic acid

3-amino-4-[2-(3-bromophenyl)ethylamino]benzoic acid (PubChem CID 115127628) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 3-amino-4-[2-(3-bromophenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[2-(3-bromophenyl)ethylamino]benzoic acid
PubChem CID115127628
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name3-amino-4-[2-(3-bromophenyl)ethylamino]benzoic acid
SMILESNc1cc(C(=O)O)ccc1NCCc1cccc(Br)c1
InChIInChI=1S/C15H15BrN2O2/c16-12-3-1-2-10(8-12)6-7-18-14-5-4-11(15(19)20)9-13(14)17/h1-5,8-9,18H,6-7,17H2,(H,19,20)
InChIKeyUMNMLFPHUOXKJH-UHFFFAOYSA-N
XLogP3.38
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-N-(2-phenylethyl)benzene-1,2-diamine
CID 28903831
1-[3-amino-4-(2-phenylethylamino)phenyl]ethanone
CID 96664330
3-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid
CID 174267130
3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 114139657
4-amino-3-[2-(3-fluorophenyl)ethylamino]benzoic acid
CID 82785461
3-bromo-4-[2-(3-methylphenyl)ethylamino]benzoic acid
CID 82801091
3-amino-N-cyclopropyl-4-(2-phenylethylamino)benzamide
CID 100622291
3-bromo-4-[(3-bromophenyl)methylamino]benzoic acid
CID 82800352
4-[2-[2-amino-4-(aminomethyl)anilino]ethyl]benzoic acid
CID 175262787
methyl 3-amino-4-[2-(3-methylphenyl)ethylamino]benzoate
CID 62313420
3-amino-4-[(5-bromo-2-methylphenyl)methylamino]benzoic acid
CID 115127622
3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid
CID 54888280

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(3-bromophenyl)ethylamino]benzoic acid?
The IUPAC name of 3-amino-4-[2-(3-bromophenyl)ethylamino]benzoic acid (CID 115127628) is 3-amino-4-[2-(3-bromophenyl)ethylamino]benzoic acid.
What is the SMILES notation for 3-amino-4-[2-(3-bromophenyl)ethylamino]benzoic acid?
The canonical SMILES for 3-amino-4-[2-(3-bromophenyl)ethylamino]benzoic acid is Nc1cc(C(=O)O)ccc1NCCc1cccc(Br)c1.
What is the InChIKey of 3-amino-4-[2-(3-bromophenyl)ethylamino]benzoic acid?
The InChIKey is UMNMLFPHUOXKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c16-12-3-1-2-10(8-12)6-7-18-14-5-4-11(15(19)20)9-13(14)17/h1-5,8-9,18H,6-7,17H2,(H,19,20).
What are the key properties of 3-amino-4-[2-(3-bromophenyl)ethylamino]benzoic acid?
3-amino-4-[2-(3-bromophenyl)ethylamino]benzoic acid has a molecular weight of 335.20 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(3-bromophenyl)ethylamino]benzoic acid is sourced from PubChem (CID 115127628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).