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

C18H21NO2 — CID 60690722

IUPACmethyl 3-[(3,5-dimethylphenyl)methylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NCc2cc(C)cc(C)c2)c1
InChIInChI=1S/C18H21NO2/c1-12-7-13(2)9-15(8-12)11-19-17-10-16(18(20)21-4)6-5-14(17)3/h5-10,19H,11H2,1-4H3
InChIKeyZJMGJJOZQYHXGR-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.01
Rot. Bonds4

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

methyl 3-[(3,5-dimethylphenyl)methylamino]-4-methylbenzoate (PubChem CID 60690722) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is methyl 3-[(3,5-dimethylphenyl)methylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3,5-dimethylphenyl)methylamino]-4-methylbenzoate
PubChem CID60690722
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Namemethyl 3-[(3,5-dimethylphenyl)methylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NCc2cc(C)cc(C)c2)c1
InChIInChI=1S/C18H21NO2/c1-12-7-13(2)9-15(8-12)11-19-17-10-16(18(20)21-4)6-5-14(17)3/h5-10,19H,11H2,1-4H3
InChIKeyZJMGJJOZQYHXGR-UHFFFAOYSA-N
XLogP4.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 63644860
methyl 3-[(3-chloro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 106816300
methyl 3-[(3-chloro-5-fluorophenyl)methylamino]-4-methylbenzoate
CID 114452355
methyl 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzoate
CID 81431750
methyl 4-methyl-3-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43680502
methyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate
CID 43680485
methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-4-methylbenzoate
CID 36587966
methyl 3-(2,2-dimethoxyethylamino)-4-methylbenzoate
CID 63685165
methyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate
CID 22287213
methyl 4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzoate
CID 43784636
methyl 4-methyl-3-[(5-nitrothiophen-3-yl)methylamino]benzoate
CID 60810872
methyl 3-(hexylamino)-4-methylbenzoate
CID 43228580

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,5-dimethylphenyl)methylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(3,5-dimethylphenyl)methylamino]-4-methylbenzoate (CID 60690722) is methyl 3-[(3,5-dimethylphenyl)methylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(3,5-dimethylphenyl)methylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(3,5-dimethylphenyl)methylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NCc2cc(C)cc(C)c2)c1.
What is the InChIKey of methyl 3-[(3,5-dimethylphenyl)methylamino]-4-methylbenzoate?
The InChIKey is ZJMGJJOZQYHXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-12-7-13(2)9-15(8-12)11-19-17-10-16(18(20)21-4)6-5-14(17)3/h5-10,19H,11H2,1-4H3.
What are the key properties of methyl 3-[(3,5-dimethylphenyl)methylamino]-4-methylbenzoate?
methyl 3-[(3,5-dimethylphenyl)methylamino]-4-methylbenzoate has a molecular weight of 283.37 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,5-dimethylphenyl)methylamino]-4-methylbenzoate is sourced from PubChem (CID 60690722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).