2-amino-6-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid

C16H17FN2O2 — CID 104824281

IUPAC2-amino-6-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
SMILESCN(Cc1cccc(F)c1)Cc1cccc(N)c1C(=O)O
InChIInChI=1S/C16H17FN2O2/c1-19(9-11-4-2-6-13(17)8-11)10-12-5-3-7-14(18)15(12)16(20)21/h2-8H,9-10,18H2,1H3,(H,20,21)
InChIKeyNATILTKTPFYVRK-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.74
Rot. Bonds5

About 2-amino-6-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid

2-amino-6-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid (PubChem CID 104824281) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-amino-6-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
PubChem CID104824281
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name2-amino-6-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
SMILESCN(Cc1cccc(F)c1)Cc1cccc(N)c1C(=O)O
InChIInChI=1S/C16H17FN2O2/c1-19(9-11-4-2-6-13(17)8-11)10-12-5-3-7-14(18)15(12)16(20)21/h2-8H,9-10,18H2,1H3,(H,20,21)
InChIKeyNATILTKTPFYVRK-UHFFFAOYSA-N
XLogP2.74
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-6-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic 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-amino-6-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzoic acid
CID 104824331
2-amino-6-[[(4-bromophenyl)methyl-methylamino]methyl]benzoic acid
CID 104824428
2-amino-6-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzoic acid
CID 104824341
2-amino-6-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoic acid
CID 104824358
5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 63289360
2-amino-6-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzoic acid
CID 104824329
3-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 63639033
3-amino-4-[[(3-fluorophenyl)methyl-methylamino]methyl]benzamide
CID 43375822
2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid
CID 104548693
3-(2-aminophenyl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 43309193
2-amino-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid
CID 104824459
5-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 63377918

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid?
The IUPAC name of 2-amino-6-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid (CID 104824281) is 2-amino-6-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 2-amino-6-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid is CN(Cc1cccc(F)c1)Cc1cccc(N)c1C(=O)O.
What is the InChIKey of 2-amino-6-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid?
The InChIKey is NATILTKTPFYVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-19(9-11-4-2-6-13(17)8-11)10-12-5-3-7-14(18)15(12)16(20)21/h2-8H,9-10,18H2,1H3,(H,20,21).
What are the key properties of 2-amino-6-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid?
2-amino-6-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid has a molecular weight of 288.32 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 104824281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).