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

C15H15FN2O2 — CID 115934268

IUPAC3-amino-2-[(4-fluorophenyl)methyl-methylamino]benzoic acid
SMILESCN(Cc1ccc(F)cc1)c1c(N)cccc1C(=O)O
InChIInChI=1S/C15H15FN2O2/c1-18(9-10-5-7-11(16)8-6-10)14-12(15(19)20)3-2-4-13(14)17/h2-8H,9,17H2,1H3,(H,19,20)
InChIKeyCXHUYKWRTRATQQ-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.74
Rot. Bonds4

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

3-amino-2-[(4-fluorophenyl)methyl-methylamino]benzoic acid (PubChem CID 115934268) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is 3-amino-2-[(4-fluorophenyl)methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[(4-fluorophenyl)methyl-methylamino]benzoic acid
PubChem CID115934268
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Name3-amino-2-[(4-fluorophenyl)methyl-methylamino]benzoic acid
SMILESCN(Cc1ccc(F)cc1)c1c(N)cccc1C(=O)O
InChIInChI=1S/C15H15FN2O2/c1-18(9-10-5-7-11(16)8-6-10)14-12(15(19)20)3-2-4-13(14)17/h2-8H,9,17H2,1H3,(H,19,20)
InChIKeyCXHUYKWRTRATQQ-UHFFFAOYSA-N
XLogP2.74
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-[(4-fluorophenyl)methyl-methylamino]benzamide
CID 115934270
3-amino-2-[(3-cyanophenyl)methyl-methylamino]benzoic acid
CID 115934917
3-amino-2-(N-ethyl-4-fluoroanilino)benzoic acid
CID 115934782
3-amino-2-(3-fluoro-N-methylanilino)benzoic acid
CID 112578745
1-[2-amino-4-[(4-fluorophenyl)methyl-methylamino]phenyl]ethanone
CID 104528417
methyl 3-amino-2-[methyl(pyridin-4-ylmethyl)amino]benzoate
CID 115934191
3-amino-2-[methyl-[(3-methylphenyl)methyl]amino]benzamide
CID 115934261
3-amino-2-[butan-2-yl(methyl)amino]benzoic acid
CID 112578036
3-fluoro-2-[(4-fluorophenyl)methyl-methylamino]pyridine-4-carboxylic acid
CID 105382002
5-amino-3-chloro-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 107193614
3-amino-2-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]benzoic acid
CID 115934570
ethyl 3-amino-2-(4-fluoro-N-methylanilino)benzoate
CID 115934746

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(4-fluorophenyl)methyl-methylamino]benzoic acid?
The IUPAC name of 3-amino-2-[(4-fluorophenyl)methyl-methylamino]benzoic acid (CID 115934268) is 3-amino-2-[(4-fluorophenyl)methyl-methylamino]benzoic acid.
What is the SMILES notation for 3-amino-2-[(4-fluorophenyl)methyl-methylamino]benzoic acid?
The canonical SMILES for 3-amino-2-[(4-fluorophenyl)methyl-methylamino]benzoic acid is CN(Cc1ccc(F)cc1)c1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-[(4-fluorophenyl)methyl-methylamino]benzoic acid?
The InChIKey is CXHUYKWRTRATQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-18(9-10-5-7-11(16)8-6-10)14-12(15(19)20)3-2-4-13(14)17/h2-8H,9,17H2,1H3,(H,19,20).
What are the key properties of 3-amino-2-[(4-fluorophenyl)methyl-methylamino]benzoic acid?
3-amino-2-[(4-fluorophenyl)methyl-methylamino]benzoic acid has a molecular weight of 274.30 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(4-fluorophenyl)methyl-methylamino]benzoic acid is sourced from PubChem (CID 115934268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).