2-amino-4-fluoro-5-[methyl(2-phenylethyl)amino]benzoic acid

C16H17FN2O2 — CID 65488128

IUPAC2-amino-4-fluoro-5-[methyl(2-phenylethyl)amino]benzoic acid
SMILESCN(CCc1ccccc1)c1cc(C(=O)O)c(N)cc1F
InChIInChI=1S/C16H17FN2O2/c1-19(8-7-11-5-3-2-4-6-11)15-9-12(16(20)21)14(18)10-13(15)17/h2-6,9-10H,7-8,18H2,1H3,(H,20,21)
InChIKeyRSXRVNFXVFSWEL-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.79
Rot. Bonds5

About 2-amino-4-fluoro-5-[methyl(2-phenylethyl)amino]benzoic acid

2-amino-4-fluoro-5-[methyl(2-phenylethyl)amino]benzoic acid (PubChem CID 65488128) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-[methyl(2-phenylethyl)amino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-fluoro-5-[methyl(2-phenylethyl)amino]benzoic acid
PubChem CID65488128
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name2-amino-4-fluoro-5-[methyl(2-phenylethyl)amino]benzoic acid
SMILESCN(CCc1ccccc1)c1cc(C(=O)O)c(N)cc1F
InChIInChI=1S/C16H17FN2O2/c1-19(8-7-11-5-3-2-4-6-11)15-9-12(16(20)21)14(18)10-13(15)17/h2-6,9-10H,7-8,18H2,1H3,(H,20,21)
InChIKeyRSXRVNFXVFSWEL-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-3-fluoro-6-[methyl(2-phenylethyl)amino]benzoic acid
CID 83206205
2-fluoro-5-methoxy-1-N-methyl-1-N-(3-phenylpropyl)benzene-1,4-diamine
CID 107258842
2-amino-5-[cyclopentylmethyl(methyl)amino]-4-fluorobenzoic acid
CID 55250037
methyl 2-amino-4-fluoro-5-[methyl(2-thiophen-2-ylethyl)amino]benzoate
CID 79488975
4-amino-3-fluoro-N-methyl-N-(2-phenylethyl)benzamide
CID 62680430
methyl 3-amino-4-[methyl(2-phenylethyl)amino]benzoate
CID 65488129
2,4-diamino-N-methyl-N-(2-phenylethyl)benzamide
CID 61107981
2-amino-N-ethyl-4-fluoro-N-(2-phenylethyl)benzamide
CID 63110267
methyl 2-amino-4-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]benzoate
CID 106917729
2-fluoro-3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 107119523
2,3-difluoro-4-[methyl(2-pyridin-4-ylethyl)amino]benzoic acid
CID 107935617
2-amino-4-fluoro-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 63706925

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-5-[methyl(2-phenylethyl)amino]benzoic acid?
The IUPAC name of 2-amino-4-fluoro-5-[methyl(2-phenylethyl)amino]benzoic acid (CID 65488128) is 2-amino-4-fluoro-5-[methyl(2-phenylethyl)amino]benzoic acid.
What is the SMILES notation for 2-amino-4-fluoro-5-[methyl(2-phenylethyl)amino]benzoic acid?
The canonical SMILES for 2-amino-4-fluoro-5-[methyl(2-phenylethyl)amino]benzoic acid is CN(CCc1ccccc1)c1cc(C(=O)O)c(N)cc1F.
What is the InChIKey of 2-amino-4-fluoro-5-[methyl(2-phenylethyl)amino]benzoic acid?
The InChIKey is RSXRVNFXVFSWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-19(8-7-11-5-3-2-4-6-11)15-9-12(16(20)21)14(18)10-13(15)17/h2-6,9-10H,7-8,18H2,1H3,(H,20,21).
What are the key properties of 2-amino-4-fluoro-5-[methyl(2-phenylethyl)amino]benzoic acid?
2-amino-4-fluoro-5-[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-4-fluoro-5-[methyl(2-phenylethyl)amino]benzoic acid is sourced from PubChem (CID 65488128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).