2-amino-3-fluoro-6-[methyl(2-phenylethyl)amino]benzoic acid

C16H17FN2O2 — CID 83206205

IUPAC2-amino-3-fluoro-6-[methyl(2-phenylethyl)amino]benzoic acid
SMILESCN(CCc1ccccc1)c1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C16H17FN2O2/c1-19(10-9-11-5-3-2-4-6-11)13-8-7-12(17)15(18)14(13)16(20)21/h2-8H,9-10,18H2,1H3,(H,20,21)
InChIKeyNBCIDEUSDDGXBF-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.79
Rot. Bonds5

About 2-amino-3-fluoro-6-[methyl(2-phenylethyl)amino]benzoic acid

2-amino-3-fluoro-6-[methyl(2-phenylethyl)amino]benzoic acid (PubChem CID 83206205) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-[methyl(2-phenylethyl)amino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-[methyl(2-phenylethyl)amino]benzoic acid
PubChem CID83206205
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name2-amino-3-fluoro-6-[methyl(2-phenylethyl)amino]benzoic acid
SMILESCN(CCc1ccccc1)c1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C16H17FN2O2/c1-19(10-9-11-5-3-2-4-6-11)13-8-7-12(17)15(18)14(13)16(20)21/h2-8H,9-10,18H2,1H3,(H,20,21)
InChIKeyNBCIDEUSDDGXBF-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
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

2-amino-4-fluoro-5-[methyl(2-phenylethyl)amino]benzoic acid
CID 65488128
2-amino-3-fluoro-6-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid
CID 106916094
2-amino-6-[bis(2-hydroxyethyl)amino]-3-fluorobenzoic acid
CID 83215981
2-amino-6-[ethyl(2-methylpropyl)amino]-3-fluorobenzoic acid
CID 83215018
2-amino-6-[butan-2-yl(ethyl)amino]-3-fluorobenzoic acid
CID 83215101
2-amino-N-ethyl-3-fluoro-N-(2-phenylethyl)benzamide
CID 81499615
2-amino-6-[bis(prop-2-enyl)amino]-3-fluorobenzoic acid
CID 83215726
methyl 3-amino-4-[methyl(2-phenylethyl)amino]benzoate
CID 65488129
2-amino-6-[ethyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzoic acid
CID 83207181
3-chloro-1-N-methyl-1-N-(2-phenylethyl)benzene-1,2-diamine
CID 113458658
2-(aminomethyl)-4-chloro-N-methyl-N-(2-phenylethyl)aniline
CID 65485061
2-amino-6-(N-ethyl-4-methylanilino)-3-fluorobenzoic acid
CID 83207079

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-[methyl(2-phenylethyl)amino]benzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-[methyl(2-phenylethyl)amino]benzoic acid (CID 83206205) is 2-amino-3-fluoro-6-[methyl(2-phenylethyl)amino]benzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-[methyl(2-phenylethyl)amino]benzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-[methyl(2-phenylethyl)amino]benzoic acid is CN(CCc1ccccc1)c1ccc(F)c(N)c1C(=O)O.
What is the InChIKey of 2-amino-3-fluoro-6-[methyl(2-phenylethyl)amino]benzoic acid?
The InChIKey is NBCIDEUSDDGXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-19(10-9-11-5-3-2-4-6-11)13-8-7-12(17)15(18)14(13)16(20)21/h2-8H,9-10,18H2,1H3,(H,20,21).
What are the key properties of 2-amino-3-fluoro-6-[methyl(2-phenylethyl)amino]benzoic acid?
2-amino-3-fluoro-6-[methyl(2-phenylethyl)amino]benzoic acid has a molecular weight of 288.32 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-[methyl(2-phenylethyl)amino]benzoic acid is sourced from PubChem (CID 83206205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).