methyl 4-[2-(aminomethyl)-3-fluoroanilino]benzoate

C15H15FN2O2 — CID 95476605

IUPACmethyl 4-[2-(aminomethyl)-3-fluoroanilino]benzoate
SMILESCOC(=O)c1ccc(Nc2cccc(F)c2CN)cc1
InChIInChI=1S/C15H15FN2O2/c1-20-15(19)10-5-7-11(8-6-10)18-14-4-2-3-13(16)12(14)9-17/h2-8,18H,9,17H2,1H3
InChIKeyLIIMUZXPBOABNC-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.81
Rot. Bonds4

About methyl 4-[2-(aminomethyl)-3-fluoroanilino]benzoate

methyl 4-[2-(aminomethyl)-3-fluoroanilino]benzoate (PubChem CID 95476605) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is methyl 4-[2-(aminomethyl)-3-fluoroanilino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(aminomethyl)-3-fluoroanilino]benzoate
PubChem CID95476605
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Namemethyl 4-[2-(aminomethyl)-3-fluoroanilino]benzoate
SMILESCOC(=O)c1ccc(Nc2cccc(F)c2CN)cc1
InChIInChI=1S/C15H15FN2O2/c1-20-15(19)10-5-7-11(8-6-10)18-14-4-2-3-13(16)12(14)9-17/h2-8,18H,9,17H2,1H3
InChIKeyLIIMUZXPBOABNC-UHFFFAOYSA-N
XLogP2.81
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-(aminomethyl)-3-fluoroanilino]benzoate
CID 95476603
methyl 4-(2-aminoanilino)benzoate
CID 68667054
methyl 4-[(2-chloro-6-fluorophenyl)methylamino]benzoate
CID 43087990
methane;methyl 4-anilinobenzoate
CID 160948347
methyl 4-(3-methoxy-2-methylanilino)benzoate
CID 69185509
methyl 4-(3-fluoroanilino)benzoate
CID 67974249
4-(2,3-difluoroanilino)benzoic acid
CID 62230863
2-(aminomethyl)-3-fluoro-N-(2-propan-2-ylphenyl)aniline
CID 82300597
methyl 4-[2-(bromomethyl)-3-fluorobenzoyl]benzoate
CID 67156122
4-(2-fluoroanilino)benzoic acid
CID 62231206
methyl 4-(aminomethyl)benzoate;molecular hydrogen
CID 143345470
4-(2-carbamoyl-3-fluoroanilino)benzoic acid
CID 79513280

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(aminomethyl)-3-fluoroanilino]benzoate?
The IUPAC name of methyl 4-[2-(aminomethyl)-3-fluoroanilino]benzoate (CID 95476605) is methyl 4-[2-(aminomethyl)-3-fluoroanilino]benzoate.
What is the SMILES notation for methyl 4-[2-(aminomethyl)-3-fluoroanilino]benzoate?
The canonical SMILES for methyl 4-[2-(aminomethyl)-3-fluoroanilino]benzoate is COC(=O)c1ccc(Nc2cccc(F)c2CN)cc1.
What is the InChIKey of methyl 4-[2-(aminomethyl)-3-fluoroanilino]benzoate?
The InChIKey is LIIMUZXPBOABNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-20-15(19)10-5-7-11(8-6-10)18-14-4-2-3-13(16)12(14)9-17/h2-8,18H,9,17H2,1H3.
What are the key properties of methyl 4-[2-(aminomethyl)-3-fluoroanilino]benzoate?
methyl 4-[2-(aminomethyl)-3-fluoroanilino]benzoate has a molecular weight of 274.30 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(aminomethyl)-3-fluoroanilino]benzoate is sourced from PubChem (CID 95476605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).