methyl 3-[(4-fluoro-2-methylphenyl)methylamino]-2-methylbenzoate

C17H18FNO2 — CID 62134920

IUPACmethyl 3-[(4-fluoro-2-methylphenyl)methylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NCc2ccc(F)cc2C)c1C
InChIInChI=1S/C17H18FNO2/c1-11-9-14(18)8-7-13(11)10-19-16-6-4-5-15(12(16)2)17(20)21-3/h4-9,19H,10H2,1-3H3
InChIKeySCAZWKWLXAEFLR-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.84
Rot. Bonds4

About methyl 3-[(4-fluoro-2-methylphenyl)methylamino]-2-methylbenzoate

methyl 3-[(4-fluoro-2-methylphenyl)methylamino]-2-methylbenzoate (PubChem CID 62134920) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is methyl 3-[(4-fluoro-2-methylphenyl)methylamino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-fluoro-2-methylphenyl)methylamino]-2-methylbenzoate
PubChem CID62134920
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Namemethyl 3-[(4-fluoro-2-methylphenyl)methylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NCc2ccc(F)cc2C)c1C
InChIInChI=1S/C17H18FNO2/c1-11-9-14(18)8-7-13(11)10-19-16-6-4-5-15(12(16)2)17(20)21-3/h4-9,19H,10H2,1-3H3
InChIKeySCAZWKWLXAEFLR-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-[(3-fluoro-4-methylphenyl)methylamino]-2-methylbenzoate
CID 63644529
methyl 2-[(4-fluoro-2-iodophenyl)methylamino]benzoate
CID 71747269
methyl 2-amino-3-[(2,5-difluorophenyl)methylamino]benzoate
CID 115546176
N-[(4-fluoro-2-methylphenyl)methyl]-2-methylaniline
CID 62125415
methyl 2-[(2-bromo-5-fluorophenyl)methylamino]benzoate
CID 71747092
methyl 3-[(3-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoate
CID 61390835
methyl 3-[(3-chloro-2-hydroxyphenyl)methylamino]-2-methylbenzoate
CID 115951267
methyl 3-[[2-(2,4-dimethylphenyl)acetyl]amino]-2-methylbenzoate
CID 100717665
methyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbenzoate
CID 83086650
methyl 2-methyl-3-(pyridin-4-ylmethylamino)benzoate
CID 43714414
methyl 2-[(2-bromo-5-fluoroanilino)methyl]benzoate
CID 107632975
methyl 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoate
CID 64580704

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluoro-2-methylphenyl)methylamino]-2-methylbenzoate?
The IUPAC name of methyl 3-[(4-fluoro-2-methylphenyl)methylamino]-2-methylbenzoate (CID 62134920) is methyl 3-[(4-fluoro-2-methylphenyl)methylamino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[(4-fluoro-2-methylphenyl)methylamino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[(4-fluoro-2-methylphenyl)methylamino]-2-methylbenzoate is COC(=O)c1cccc(NCc2ccc(F)cc2C)c1C.
What is the InChIKey of methyl 3-[(4-fluoro-2-methylphenyl)methylamino]-2-methylbenzoate?
The InChIKey is SCAZWKWLXAEFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-11-9-14(18)8-7-13(11)10-19-16-6-4-5-15(12(16)2)17(20)21-3/h4-9,19H,10H2,1-3H3.
What are the key properties of methyl 3-[(4-fluoro-2-methylphenyl)methylamino]-2-methylbenzoate?
methyl 3-[(4-fluoro-2-methylphenyl)methylamino]-2-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-[(4-fluoro-2-methylphenyl)methylamino]-2-methylbenzoate is sourced from PubChem (CID 62134920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).