methyl 3-amino-4-[(4-fluorophenyl)methylamino]benzoate

C15H15FN2O2 — CID 46344411

IUPACmethyl 3-amino-4-[(4-fluorophenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2ccc(F)cc2)c(N)c1
InChIInChI=1S/C15H15FN2O2/c1-20-15(19)11-4-7-14(13(17)8-11)18-9-10-2-5-12(16)6-3-10/h2-8,18H,9,17H2,1H3
InChIKeyZYTOFYOBFPHFRC-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.81
Rot. Bonds4

About methyl 3-amino-4-[(4-fluorophenyl)methylamino]benzoate

methyl 3-amino-4-[(4-fluorophenyl)methylamino]benzoate (PubChem CID 46344411) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is methyl 3-amino-4-[(4-fluorophenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[(4-fluorophenyl)methylamino]benzoate
PubChem CID46344411
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Namemethyl 3-amino-4-[(4-fluorophenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2ccc(F)cc2)c(N)c1
InChIInChI=1S/C15H15FN2O2/c1-20-15(19)11-4-7-14(13(17)8-11)18-9-10-2-5-12(16)6-3-10/h2-8,18H,9,17H2,1H3
InChIKeyZYTOFYOBFPHFRC-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

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[(4-fluorophenyl)methylamino]-N-methylbenzamide
CID 82988834
methyl 5-fluoro-2-[(4-fluorophenyl)methylamino]benzoate
CID 43735453
methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate
CID 63227606
ethyl 3-amino-4-(benzylamino)benzoate
CID 56828473
methyl 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoate
CID 62525114
methyl 4-[(2-fluoro-4-methylanilino)methyl]benzoate
CID 28879318
1-[3-amino-4-[(4-methoxyphenyl)methylamino]phenyl]-2-hydroxyethanone
CID 70645632
1-[3-amino-4-[(4-methylphenyl)methylamino]phenyl]ethanone
CID 82482011
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
methyl 3-methyl-4-[(4-methylsulfanylphenyl)methylamino]benzoate
CID 43730494
methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbenzoate
CID 62121107
methyl 3-amino-4-(cyclobutylmethylamino)benzoate
CID 61307905

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[(4-fluorophenyl)methylamino]benzoate?
The IUPAC name of methyl 3-amino-4-[(4-fluorophenyl)methylamino]benzoate (CID 46344411) is methyl 3-amino-4-[(4-fluorophenyl)methylamino]benzoate.
What is the SMILES notation for methyl 3-amino-4-[(4-fluorophenyl)methylamino]benzoate?
The canonical SMILES for methyl 3-amino-4-[(4-fluorophenyl)methylamino]benzoate is COC(=O)c1ccc(NCc2ccc(F)cc2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[(4-fluorophenyl)methylamino]benzoate?
The InChIKey is ZYTOFYOBFPHFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-20-15(19)11-4-7-14(13(17)8-11)18-9-10-2-5-12(16)6-3-10/h2-8,18H,9,17H2,1H3.
What are the key properties of methyl 3-amino-4-[(4-fluorophenyl)methylamino]benzoate?
methyl 3-amino-4-[(4-fluorophenyl)methylamino]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 3-amino-4-[(4-fluorophenyl)methylamino]benzoate is sourced from PubChem (CID 46344411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).