methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate

C17H18FNO2 — CID 63644860

IUPACmethyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NCc2ccc(C)c(F)c2)c1
InChIInChI=1S/C17H18FNO2/c1-11-4-6-13(8-15(11)18)10-19-16-9-14(17(20)21-3)7-5-12(16)2/h4-9,19H,10H2,1-3H3
InChIKeyYXVGCEMTGRKRPF-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.84
Rot. Bonds4

About methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate

methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate (PubChem CID 63644860) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate
PubChem CID63644860
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Namemethyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NCc2ccc(C)c(F)c2)c1
InChIInChI=1S/C17H18FNO2/c1-11-4-6-13(8-15(11)18)10-19-16-9-14(17(20)21-3)7-5-12(16)2/h4-9,19H,10H2,1-3H3
InChIKeyYXVGCEMTGRKRPF-UHFFFAOYSA-N
XLogP3.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzoate
CID 81431750
methyl 3-[(3-chloro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 106816300
methyl 3-[(3,5-dimethylphenyl)methylamino]-4-methylbenzoate
CID 60690722
methyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate
CID 43680485
methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbenzoate
CID 62121107
methyl 3-[(3-chloro-5-fluorophenyl)methylamino]-4-methylbenzoate
CID 114452355
methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-2-methylbenzoate
CID 63644529
methyl 4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzoate
CID 43784636
methyl 4-chloro-3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate
CID 107685484
methyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate
CID 22287213
methyl 2-fluoro-4-[(2-methylanilino)methyl]benzoate
CID 106699598
4-chloro-3-[(3-fluoro-4-methylphenyl)methylamino]-N-methylbenzamide
CID 63646037

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate (CID 63644860) is methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NCc2ccc(C)c(F)c2)c1.
What is the InChIKey of methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate?
The InChIKey is YXVGCEMTGRKRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-11-4-6-13(8-15(11)18)10-19-16-9-14(17(20)21-3)7-5-12(16)2/h4-9,19H,10H2,1-3H3.
What are the key properties of methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate?
methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate has a molecular weight of 287.33 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate is sourced from PubChem (CID 63644860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).