2-[N-[(2-amino-5-bromo-3-pyridinyl)methyl]anilino]acetic acid

C14H14BrN3O2 — CID 123270063

IUPAC2-[N-[(2-amino-5-bromo-3-pyridinyl)methyl]anilino]acetic acid
SMILESNc1ncc(Br)cc1CN(CC(=O)O)c1ccccc1
InChIInChI=1S/C14H14BrN3O2/c15-11-6-10(14(16)17-7-11)8-18(9-13(19)20)12-4-2-1-3-5-12/h1-7H,8-9H2,(H2,16,17)(H,19,20)
InChIKeyQUUKTJRUNUNTCU-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.52
Rot. Bonds5

About 2-[N-[(2-amino-5-bromo-3-pyridinyl)methyl]anilino]acetic acid

2-[N-[(2-amino-5-bromo-3-pyridinyl)methyl]anilino]acetic acid (PubChem CID 123270063) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 2-[N-[(2-amino-5-bromo-3-pyridinyl)methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-[(2-amino-5-bromo-3-pyridinyl)methyl]anilino]acetic acid
PubChem CID123270063
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name2-[N-[(2-amino-5-bromo-3-pyridinyl)methyl]anilino]acetic acid
SMILESNc1ncc(Br)cc1CN(CC(=O)O)c1ccccc1
InChIInChI=1S/C14H14BrN3O2/c15-11-6-10(14(16)17-7-11)8-18(9-13(19)20)12-4-2-1-3-5-12/h1-7H,8-9H2,(H2,16,17)(H,19,20)
InChIKeyQUUKTJRUNUNTCU-UHFFFAOYSA-N
XLogP2.52
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[N-[(2-amino-5-bromo-3-pyridinyl)methyl]anilino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[N-[(4-bromo-2-chlorophenyl)methyl]anilino]acetic acid
CID 104573758
(2-amino-5-bromo-3-pyridinyl)methanol
CID 10891366
2-[N-[[5-bromo-2-(methylamino)-3-pyridinyl]methyl]anilino]acetaldehyde
CID 89064813
2-[N-[(2-hydroxy-5-methylphenyl)methyl]anilino]acetic acid
CID 65056920
3-(2-amino-5-bromo-3-pyridinyl)-2-methylpropanoic acid
CID 84709726
2-[N-[(5-bromo-3-pyridinyl)methyl]-4-methylanilino]acetic acid
CID 104800264
2-[(2-aminophenyl)methyl-(5-bromo-3-methyl-2-pyridinyl)amino]acetamide
CID 79713139
2-[N-[(4-bromo-5-chlorothiophen-2-yl)methyl]anilino]acetic acid
CID 102844970
2-[N-[(3,4-dihydroxyphenyl)methyl]anilino]acetic acid
CID 65056826
2-[N-[(3-carbamoylphenyl)methyl]anilino]acetic acid
CID 60838242
2-[N-(2-sulfamoylethyl)anilino]acetic acid
CID 114385326
2-[N-[(4-hydroxy-3,5-dimethylphenyl)methyl]anilino]acetic acid
CID 65059194

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(2-amino-5-bromo-3-pyridinyl)methyl]anilino]acetic acid?
The IUPAC name of 2-[N-[(2-amino-5-bromo-3-pyridinyl)methyl]anilino]acetic acid (CID 123270063) is 2-[N-[(2-amino-5-bromo-3-pyridinyl)methyl]anilino]acetic acid.
What is the SMILES notation for 2-[N-[(2-amino-5-bromo-3-pyridinyl)methyl]anilino]acetic acid?
The canonical SMILES for 2-[N-[(2-amino-5-bromo-3-pyridinyl)methyl]anilino]acetic acid is Nc1ncc(Br)cc1CN(CC(=O)O)c1ccccc1.
What is the InChIKey of 2-[N-[(2-amino-5-bromo-3-pyridinyl)methyl]anilino]acetic acid?
The InChIKey is QUUKTJRUNUNTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c15-11-6-10(14(16)17-7-11)8-18(9-13(19)20)12-4-2-1-3-5-12/h1-7H,8-9H2,(H2,16,17)(H,19,20).
What are the key properties of 2-[N-[(2-amino-5-bromo-3-pyridinyl)methyl]anilino]acetic acid?
2-[N-[(2-amino-5-bromo-3-pyridinyl)methyl]anilino]acetic acid has a molecular weight of 336.19 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(2-amino-5-bromo-3-pyridinyl)methyl]anilino]acetic acid is sourced from PubChem (CID 123270063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).