2-amino-3-[(4-fluorophenyl)methylamino]benzoic acid

C14H13FN2O2 — CID 115544478

IUPAC2-amino-3-[(4-fluorophenyl)methylamino]benzoic acid
SMILESNc1c(NCc2ccc(F)cc2)cccc1C(=O)O
InChIInChI=1S/C14H13FN2O2/c15-10-6-4-9(5-7-10)8-17-12-3-1-2-11(13(12)16)14(18)19/h1-7,17H,8,16H2,(H,18,19)
InChIKeySSAZUNZBRBGIHQ-UHFFFAOYSA-N
MW260.27 g/mol
LogP2.72
Rot. Bonds4

About 2-amino-3-[(4-fluorophenyl)methylamino]benzoic acid

2-amino-3-[(4-fluorophenyl)methylamino]benzoic acid (PubChem CID 115544478) has the molecular formula C14H13FN2O2 and a molecular weight of 260.27 g/mol. Its IUPAC name is 2-amino-3-[(4-fluorophenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-[(4-fluorophenyl)methylamino]benzoic acid
PubChem CID115544478
Molecular FormulaC14H13FN2O2
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC Name2-amino-3-[(4-fluorophenyl)methylamino]benzoic acid
SMILESNc1c(NCc2ccc(F)cc2)cccc1C(=O)O
InChIInChI=1S/C14H13FN2O2/c15-10-6-4-9(5-7-10)8-17-12-3-1-2-11(13(12)16)14(18)19/h1-7,17H,8,16H2,(H,18,19)
InChIKeySSAZUNZBRBGIHQ-UHFFFAOYSA-N
XLogP2.72
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.72
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

3-[(4-fluorophenyl)methylamino]-2-methylbenzoic acid
CID 17058960
2-chloro-6-[(4-fluorophenyl)methylamino]benzoic acid
CID 62710779
methyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate
CID 106900672
2-amino-3-(pyridin-4-ylmethylamino)benzamide
CID 115544647
4-[(4-fluorophenyl)methylamino]pyridine-3-carboxylic acid
CID 81233465
3-[(3,5-difluorophenyl)methylamino]-2-methylbenzoic acid
CID 106528386
4-[[4-(aminomethyl)phenyl]methylamino]-2,3-difluorobenzoic acid
CID 81093298
2-[(3,4-difluorophenyl)methylamino]benzoic acid
CID 43322141
2-amino-3-(2-bromo-5-fluoroanilino)benzoic acid
CID 107637907
3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17059349
2-[(4-fluorophenyl)methylsulfamoyl]benzoic acid
CID 110823533
2-amino-3-(2-cyclopropylethylamino)benzoic acid
CID 115546421

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(4-fluorophenyl)methylamino]benzoic acid?
The IUPAC name of 2-amino-3-[(4-fluorophenyl)methylamino]benzoic acid (CID 115544478) is 2-amino-3-[(4-fluorophenyl)methylamino]benzoic acid.
What is the SMILES notation for 2-amino-3-[(4-fluorophenyl)methylamino]benzoic acid?
The canonical SMILES for 2-amino-3-[(4-fluorophenyl)methylamino]benzoic acid is Nc1c(NCc2ccc(F)cc2)cccc1C(=O)O.
What is the InChIKey of 2-amino-3-[(4-fluorophenyl)methylamino]benzoic acid?
The InChIKey is SSAZUNZBRBGIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2/c15-10-6-4-9(5-7-10)8-17-12-3-1-2-11(13(12)16)14(18)19/h1-7,17H,8,16H2,(H,18,19).
What are the key properties of 2-amino-3-[(4-fluorophenyl)methylamino]benzoic acid?
2-amino-3-[(4-fluorophenyl)methylamino]benzoic acid has a molecular weight of 260.27 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(4-fluorophenyl)methylamino]benzoic acid is sourced from PubChem (CID 115544478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).