methyl 3-amino-2-(N-ethyl-4-fluoroanilino)benzoate

C16H17FN2O2 — CID 115934783

IUPACmethyl 3-amino-2-(N-ethyl-4-fluoroanilino)benzoate
SMILESCCN(c1ccc(F)cc1)c1c(N)cccc1C(=O)OC
InChIInChI=1S/C16H17FN2O2/c1-3-19(12-9-7-11(17)8-10-12)15-13(16(20)21-2)5-4-6-14(15)18/h4-10H,3,18H2,1-2H3
InChIKeyLJCCULRIJMAZFH-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.35
Rot. Bonds4

About methyl 3-amino-2-(N-ethyl-4-fluoroanilino)benzoate

methyl 3-amino-2-(N-ethyl-4-fluoroanilino)benzoate (PubChem CID 115934783) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is methyl 3-amino-2-(N-ethyl-4-fluoroanilino)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(N-ethyl-4-fluoroanilino)benzoate
PubChem CID115934783
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Namemethyl 3-amino-2-(N-ethyl-4-fluoroanilino)benzoate
SMILESCCN(c1ccc(F)cc1)c1c(N)cccc1C(=O)OC
InChIInChI=1S/C16H17FN2O2/c1-3-19(12-9-7-11(17)8-10-12)15-13(16(20)21-2)5-4-6-14(15)18/h4-10H,3,18H2,1-2H3
InChIKeyLJCCULRIJMAZFH-UHFFFAOYSA-N
XLogP3.35
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(N-ethyl-4-fluoroanilino)benzoic acid
CID 115934782
ethyl 3-amino-2-(4-fluoro-N-methylanilino)benzoate
CID 115934746
methyl 3-amino-2-(4-ethyl-N-methylanilino)benzoate
CID 115934758
methyl 3-amino-2-[methyl(pentan-3-yl)amino]benzoate
CID 112578178
3-amino-2-(N-ethylanilino)benzamide
CID 112577869
methyl 3-amino-2-[(2-amino-2-oxoethyl)-ethylamino]benzoate
CID 103103931
methyl 3-amino-2-[2-(dimethylamino)ethyl-propylamino]benzoate
CID 115934745
methyl 3-amino-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzoate
CID 112663527
methyl 3-amino-2-[methyl(3,3,3-trifluoropropyl)amino]benzoate
CID 112579168
2-N-ethyl-3,4-difluoro-2-N-(4-fluorophenyl)benzene-1,2-diamine
CID 62533529
methyl 2-amino-5-(N-ethyl-4-methylanilino)benzoate
CID 63423395
2-amino-4-(N-ethyl-4-fluoroanilino)benzoic acid
CID 104500531

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(N-ethyl-4-fluoroanilino)benzoate?
The IUPAC name of methyl 3-amino-2-(N-ethyl-4-fluoroanilino)benzoate (CID 115934783) is methyl 3-amino-2-(N-ethyl-4-fluoroanilino)benzoate.
What is the SMILES notation for methyl 3-amino-2-(N-ethyl-4-fluoroanilino)benzoate?
The canonical SMILES for methyl 3-amino-2-(N-ethyl-4-fluoroanilino)benzoate is CCN(c1ccc(F)cc1)c1c(N)cccc1C(=O)OC.
What is the InChIKey of methyl 3-amino-2-(N-ethyl-4-fluoroanilino)benzoate?
The InChIKey is LJCCULRIJMAZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-3-19(12-9-7-11(17)8-10-12)15-13(16(20)21-2)5-4-6-14(15)18/h4-10H,3,18H2,1-2H3.
What are the key properties of methyl 3-amino-2-(N-ethyl-4-fluoroanilino)benzoate?
methyl 3-amino-2-(N-ethyl-4-fluoroanilino)benzoate has a molecular weight of 288.32 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(N-ethyl-4-fluoroanilino)benzoate is sourced from PubChem (CID 115934783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).