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

C17H18ClNO2 — CID 106816300

IUPACmethyl 3-[(3-chloro-4-methylphenyl)methylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NCc2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C17H18ClNO2/c1-11-4-6-13(8-15(11)18)10-19-16-9-14(17(20)21-3)7-5-12(16)2/h4-9,19H,10H2,1-3H3
InChIKeyFPXWRPLFAMJEFM-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.36
Rot. Bonds4

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

methyl 3-[(3-chloro-4-methylphenyl)methylamino]-4-methylbenzoate (PubChem CID 106816300) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is methyl 3-[(3-chloro-4-methylphenyl)methylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-4-methylphenyl)methylamino]-4-methylbenzoate
PubChem CID106816300
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Namemethyl 3-[(3-chloro-4-methylphenyl)methylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NCc2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C17H18ClNO2/c1-11-4-6-13(8-15(11)18)10-19-16-9-14(17(20)21-3)7-5-12(16)2/h4-9,19H,10H2,1-3H3
InChIKeyFPXWRPLFAMJEFM-UHFFFAOYSA-N
XLogP4.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzoate
CID 43784636
methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 63644860
methyl 3-[(3-bromo-4-methylphenyl)methylamino]-4-chlorobenzoate
CID 105401244
methyl 3-[(3,5-dimethylphenyl)methylamino]-4-methylbenzoate
CID 60690722
methyl 3-[(3-chloro-5-fluorophenyl)methylamino]-4-methylbenzoate
CID 114452355
methyl 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzoate
CID 81431750
4-chloro-3-[(3-chloro-4-methylphenyl)methylamino]benzamide
CID 106816294
methyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate
CID 22287213
methyl 4-chloro-3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate
CID 107685484
methyl 4-chloro-3-[(2,5-dimethylphenyl)methylamino]benzoate
CID 63441956
methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-4-chlorobenzoate
CID 43714769
methyl 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-4-methylbenzoate
CID 9347596

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-4-methylphenyl)methylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(3-chloro-4-methylphenyl)methylamino]-4-methylbenzoate (CID 106816300) is methyl 3-[(3-chloro-4-methylphenyl)methylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(3-chloro-4-methylphenyl)methylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(3-chloro-4-methylphenyl)methylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NCc2ccc(C)c(Cl)c2)c1.
What is the InChIKey of methyl 3-[(3-chloro-4-methylphenyl)methylamino]-4-methylbenzoate?
The InChIKey is FPXWRPLFAMJEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-11-4-6-13(8-15(11)18)10-19-16-9-14(17(20)21-3)7-5-12(16)2/h4-9,19H,10H2,1-3H3.
What are the key properties of methyl 3-[(3-chloro-4-methylphenyl)methylamino]-4-methylbenzoate?
methyl 3-[(3-chloro-4-methylphenyl)methylamino]-4-methylbenzoate has a molecular weight of 303.79 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-4-methylphenyl)methylamino]-4-methylbenzoate is sourced from PubChem (CID 106816300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).