3-(2-amino-6-bromophenyl)propanoic acid

C9H10BrNO2 — CID 83853286

IUPAC3-(2-amino-6-bromophenyl)propanoic acid
SMILESNc1cccc(Br)c1CCC(=O)O
InChIInChI=1S/C9H10BrNO2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h1-3H,4-5,11H2,(H,12,13)
InChIKeyYSBIONQGTIRWHQ-UHFFFAOYSA-N
MW244.09 g/mol
LogP2.05
Rot. Bonds3

About 3-(2-amino-6-bromophenyl)propanoic acid

3-(2-amino-6-bromophenyl)propanoic acid (PubChem CID 83853286) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is 3-(2-amino-6-bromophenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-amino-6-bromophenyl)propanoic acid
PubChem CID83853286
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Name3-(2-amino-6-bromophenyl)propanoic acid
SMILESNc1cccc(Br)c1CCC(=O)O
InChIInChI=1S/C9H10BrNO2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h1-3H,4-5,11H2,(H,12,13)
InChIKeyYSBIONQGTIRWHQ-UHFFFAOYSA-N
XLogP2.05
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-amino-6-bromophenyl)propanoic 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

3-[2-amino-6-[carboxy(hydroxy)methyl]phenyl]propanoic acid
CID 134658028
3-(2-amino-6-ethoxyphenyl)propanoic acid
CID 84676808
3-[2-bromo-6-(methoxymethyl)phenyl]propanoic acid
CID 117435039
3-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 134621418
3-(2-bromo-6-pyrrolidin-1-ylphenyl)propanoic acid
CID 117114900
4-(2-amino-6-methylphenyl)butanoic acid
CID 83853038
2-amino-6-bromobenzoic acid
CID 10560649
3-(6-bromo-2-fluoro-3-hydroxyphenyl)propanoic acid
CID 84807152
3-amino-2-[2-(2-amino-6-carboxyphenyl)ethyl]benzoic acid
CID 154093192
2-(benzenesulfinylmethyl)-3-bromoaniline
CID 61304585
3-(2-amino-4-hydroxynaphthalen-1-yl)propanoic acid
CID 70134664
3-(8-bromo-4-methyl-2-oxo-1H-quinolin-3-yl)propanoic acid
CID 84645270

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-bromophenyl)propanoic acid?
The IUPAC name of 3-(2-amino-6-bromophenyl)propanoic acid (CID 83853286) is 3-(2-amino-6-bromophenyl)propanoic acid.
What is the SMILES notation for 3-(2-amino-6-bromophenyl)propanoic acid?
The canonical SMILES for 3-(2-amino-6-bromophenyl)propanoic acid is Nc1cccc(Br)c1CCC(=O)O.
What is the InChIKey of 3-(2-amino-6-bromophenyl)propanoic acid?
The InChIKey is YSBIONQGTIRWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h1-3H,4-5,11H2,(H,12,13).
What are the key properties of 3-(2-amino-6-bromophenyl)propanoic acid?
3-(2-amino-6-bromophenyl)propanoic acid has a molecular weight of 244.09 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-bromophenyl)propanoic acid is sourced from PubChem (CID 83853286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).