methyl 3-[(2,5-dimethylphenyl)methylamino]-4-fluorobenzoate

C17H18FNO2 — CID 60728602

IUPACmethyl 3-[(2,5-dimethylphenyl)methylamino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NCc2cc(C)ccc2C)c1
InChIInChI=1S/C17H18FNO2/c1-11-4-5-12(2)14(8-11)10-19-16-9-13(17(20)21-3)6-7-15(16)18/h4-9,19H,10H2,1-3H3
InChIKeyKHJLINHYYLJYPI-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.84
Rot. Bonds4

About methyl 3-[(2,5-dimethylphenyl)methylamino]-4-fluorobenzoate

methyl 3-[(2,5-dimethylphenyl)methylamino]-4-fluorobenzoate (PubChem CID 60728602) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is methyl 3-[(2,5-dimethylphenyl)methylamino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(2,5-dimethylphenyl)methylamino]-4-fluorobenzoate
PubChem CID60728602
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Namemethyl 3-[(2,5-dimethylphenyl)methylamino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NCc2cc(C)ccc2C)c1
InChIInChI=1S/C17H18FNO2/c1-11-4-5-12(2)14(8-11)10-19-16-9-13(17(20)21-3)6-7-15(16)18/h4-9,19H,10H2,1-3H3
InChIKeyKHJLINHYYLJYPI-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

Analyze methyl 3-[(2,5-dimethylphenyl)methylamino]-4-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-chloro-3-[(2,5-dimethylphenyl)methylamino]benzoate
CID 63441956
methyl 4-fluoro-3-[(2-hydroxy-3-methylphenyl)methylamino]benzoate
CID 115951164
methyl 4-fluoro-3-[(5-methyl-2-pyridinyl)methylamino]benzoate
CID 81311822
methyl 5-[(2,5-dimethylphenyl)methylamino]-2-fluorobenzoate
CID 60732379
methyl 4-fluoro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate
CID 78847449
methyl 2-[(2-fluoro-5-methylanilino)methyl]benzoate
CID 43772733
methyl 4-fluoro-3-[2-[(3-methylphenyl)methylamino]ethylamino]benzoate
CID 118069999
methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 63644860
methyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate
CID 43680485
methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-fluorobenzoate
CID 112813617
methyl 4-fluoro-3-(pentylamino)benzoate
CID 43684380
2-fluoro-N-[(2-fluoro-5-methylphenyl)methyl]-5-methylaniline
CID 114053781

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,5-dimethylphenyl)methylamino]-4-fluorobenzoate?
The IUPAC name of methyl 3-[(2,5-dimethylphenyl)methylamino]-4-fluorobenzoate (CID 60728602) is methyl 3-[(2,5-dimethylphenyl)methylamino]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[(2,5-dimethylphenyl)methylamino]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[(2,5-dimethylphenyl)methylamino]-4-fluorobenzoate is COC(=O)c1ccc(F)c(NCc2cc(C)ccc2C)c1.
What is the InChIKey of methyl 3-[(2,5-dimethylphenyl)methylamino]-4-fluorobenzoate?
The InChIKey is KHJLINHYYLJYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-11-4-5-12(2)14(8-11)10-19-16-9-13(17(20)21-3)6-7-15(16)18/h4-9,19H,10H2,1-3H3.
What are the key properties of methyl 3-[(2,5-dimethylphenyl)methylamino]-4-fluorobenzoate?
methyl 3-[(2,5-dimethylphenyl)methylamino]-4-fluorobenzoate 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-[(2,5-dimethylphenyl)methylamino]-4-fluorobenzoate is sourced from PubChem (CID 60728602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).