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

C17H18FNO2 — CID 63644529

IUPACmethyl 3-[(3-fluoro-4-methylphenyl)methylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NCc2ccc(C)c(F)c2)c1C
InChIInChI=1S/C17H18FNO2/c1-11-7-8-13(9-15(11)18)10-19-16-6-4-5-14(12(16)2)17(20)21-3/h4-9,19H,10H2,1-3H3
InChIKeyRNGSUYUOUCWKCP-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.84
Rot. Bonds4

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

methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-2-methylbenzoate (PubChem CID 63644529) 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]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-fluoro-4-methylphenyl)methylamino]-2-methylbenzoate
PubChem CID63644529
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Namemethyl 3-[(3-fluoro-4-methylphenyl)methylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NCc2ccc(C)c(F)c2)c1C
InChIInChI=1S/C17H18FNO2/c1-11-7-8-13(9-15(11)18)10-19-16-6-4-5-14(12(16)2)17(20)21-3/h4-9,19H,10H2,1-3H3
InChIKeyRNGSUYUOUCWKCP-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 2-fluoro-4-[(2-methylanilino)methyl]benzoate
CID 106699598
methyl 3-[(4-fluoro-2-methylphenyl)methylamino]-2-methylbenzoate
CID 62134920
methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 63644860
methyl 3-[(3-cyanophenyl)methylamino]-2-methylbenzoate
CID 43714422
methyl 2-methyl-3-(pyridin-4-ylmethylamino)benzoate
CID 43714414
3-[(3-fluoro-4-methoxyphenyl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 110906161
methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate
CID 106699571
2-ethyl-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 55244992
methyl 3-(3,3-dimethylbutylamino)-2-methylbenzoate
CID 55198954
2,4-difluoro-5-[(3-fluoro-4-methylphenyl)methylamino]benzoic acid
CID 63646043
methyl 2-fluoro-4-[(3-methylanilino)methyl]benzoate
CID 106699466
methyl 3-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-methylbenzoate
CID 34075159

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-2-methylbenzoate?
The IUPAC name of methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-2-methylbenzoate (CID 63644529) is methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-2-methylbenzoate is COC(=O)c1cccc(NCc2ccc(C)c(F)c2)c1C.
What is the InChIKey of methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-2-methylbenzoate?
The InChIKey is RNGSUYUOUCWKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-11-7-8-13(9-15(11)18)10-19-16-6-4-5-14(12(16)2)17(20)21-3/h4-9,19H,10H2,1-3H3.
What are the key properties of methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-2-methylbenzoate?
methyl 3-[(3-fluoro-4-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-[(3-fluoro-4-methylphenyl)methylamino]-2-methylbenzoate is sourced from PubChem (CID 63644529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).