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

C17H18FNO2 — CID 62121107

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

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

methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbenzoate (PubChem CID 62121107) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbenzoate
PubChem CID62121107
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Namemethyl 4-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NCc2ccc(F)c(C)c2)c(C)c1
InChIInChI=1S/C17H18FNO2/c1-11-8-13(4-6-15(11)18)10-19-16-7-5-14(9-12(16)2)17(20)21-3/h4-9,19H,10H2,1-3H3
InChIKeyGIDYBUCPDZAYFY-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-methyl-4-[(4-methylsulfanylphenyl)methylamino]benzoate
CID 43730494
methyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate
CID 43730509
methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 63644860
methyl 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzoate
CID 81431750
N-[(4-fluoro-3-methylphenyl)methyl]-4-iodo-2-methylaniline
CID 63440747
methyl 4-[(2-fluoro-4-methylanilino)methyl]benzoate
CID 28879318
methyl 4-(ethylamino)-3-methylbenzoate
CID 43730612
N-[(4-fluoro-3-methylphenyl)methyl]-2-methoxy-4-methylaniline
CID 55040204
methyl 4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzoate
CID 43784636
N-[(4-fluoro-3-methylphenyl)methyl]-2,4-dimethoxyaniline
CID 62122449
4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbenzoic acid
CID 81436392
methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-4-chlorobenzoate
CID 43714769

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbenzoate?
The IUPAC name of methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbenzoate (CID 62121107) is methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbenzoate is COC(=O)c1ccc(NCc2ccc(F)c(C)c2)c(C)c1.
What is the InChIKey of methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbenzoate?
The InChIKey is GIDYBUCPDZAYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-11-8-13(4-6-15(11)18)10-19-16-7-5-14(9-12(16)2)17(20)21-3/h4-9,19H,10H2,1-3H3.
What are the key properties of methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbenzoate?
methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-3-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 4-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbenzoate is sourced from PubChem (CID 62121107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).