2-amino-3-[1-(2-fluorophenyl)ethylamino]benzoic acid

C15H15FN2O2 — CID 115545326

IUPAC2-amino-3-[1-(2-fluorophenyl)ethylamino]benzoic acid
SMILESCC(Nc1cccc(C(=O)O)c1N)c1ccccc1F
InChIInChI=1S/C15H15FN2O2/c1-9(10-5-2-3-7-12(10)16)18-13-8-4-6-11(14(13)17)15(19)20/h2-9,18H,17H2,1H3,(H,19,20)
InChIKeyXIOGPYYMDRTCQV-UHFFFAOYSA-N
MW274.30 g/mol
LogP3.28
Rot. Bonds4

About 2-amino-3-[1-(2-fluorophenyl)ethylamino]benzoic acid

2-amino-3-[1-(2-fluorophenyl)ethylamino]benzoic acid (PubChem CID 115545326) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is 2-amino-3-[1-(2-fluorophenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-[1-(2-fluorophenyl)ethylamino]benzoic acid
PubChem CID115545326
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Name2-amino-3-[1-(2-fluorophenyl)ethylamino]benzoic acid
SMILESCC(Nc1cccc(C(=O)O)c1N)c1ccccc1F
InChIInChI=1S/C15H15FN2O2/c1-9(10-5-2-3-7-12(10)16)18-13-8-4-6-11(14(13)17)15(19)20/h2-9,18H,17H2,1H3,(H,19,20)
InChIKeyXIOGPYYMDRTCQV-UHFFFAOYSA-N
XLogP3.28
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 53.28
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

2-bromo-6-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 114887955
2,3-difluoro-4-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 79834697
2-[1-(2,6-difluorophenyl)ethylamino]benzoic acid
CID 43322120
5-fluoro-2-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 63673161
4-chloro-2-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 63512040
2-fluoro-N-[1-(2-fluorophenyl)ethyl]aniline
CID 43194893
2-amino-3-(1-phenylethylamino)benzamide
CID 113332401
3-fluoro-4-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 62710157
2-[1-(2-hydroxyphenyl)ethylamino]benzoic acid
CID 43322121
2-amino-3-(pentan-2-ylamino)benzoic acid
CID 115544247
2-[1-(2-chlorophenyl)ethylamino]benzoic acid
CID 43322123
2-amino-3-[1-(dimethylamino)propan-2-ylamino]benzoic acid
CID 82950414

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-(2-fluorophenyl)ethylamino]benzoic acid?
The IUPAC name of 2-amino-3-[1-(2-fluorophenyl)ethylamino]benzoic acid (CID 115545326) is 2-amino-3-[1-(2-fluorophenyl)ethylamino]benzoic acid.
What is the SMILES notation for 2-amino-3-[1-(2-fluorophenyl)ethylamino]benzoic acid?
The canonical SMILES for 2-amino-3-[1-(2-fluorophenyl)ethylamino]benzoic acid is CC(Nc1cccc(C(=O)O)c1N)c1ccccc1F.
What is the InChIKey of 2-amino-3-[1-(2-fluorophenyl)ethylamino]benzoic acid?
The InChIKey is XIOGPYYMDRTCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-9(10-5-2-3-7-12(10)16)18-13-8-4-6-11(14(13)17)15(19)20/h2-9,18H,17H2,1H3,(H,19,20).
What are the key properties of 2-amino-3-[1-(2-fluorophenyl)ethylamino]benzoic acid?
2-amino-3-[1-(2-fluorophenyl)ethylamino]benzoic acid has a molecular weight of 274.30 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-(2-fluorophenyl)ethylamino]benzoic acid is sourced from PubChem (CID 115545326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).