methyl 4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzoate

C17H18ClNO2 — CID 43784636

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

About methyl 4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzoate

methyl 4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzoate (PubChem CID 43784636) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is methyl 4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzoate
PubChem CID43784636
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Namemethyl 4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NCc2ccc(C)c(C)c2)c1
InChIInChI=1S/C17H18ClNO2/c1-11-4-5-13(8-12(11)2)10-19-16-9-14(17(20)21-3)6-7-15(16)18/h4-9,19H,10H2,1-3H3
InChIKeyAKKYNTKNLHAHKU-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 3-[(3-bromo-4-methylphenyl)methylamino]-4-chlorobenzoate
CID 105401244
methyl 3-[(3-chloro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 106816300
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 4-chloro-3-[(2-chloropyrimidin-5-yl)methylamino]benzoate
CID 156753170
4-chloro-3-[(3-chloro-4-methylphenyl)methylamino]benzamide
CID 106816294
methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 63644860
2,5-dichloro-N-[(3,4-dimethylphenyl)methyl]aniline
CID 43757200
methyl 4-chloro-3-[(3-chloro-5-fluorophenyl)methylamino]benzoate
CID 114452449
methyl 3-[(3,5-dimethylphenyl)methylamino]-4-methylbenzoate
CID 60690722
methyl 4-chloro-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate
CID 8910012

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzoate (CID 43784636) is methyl 4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzoate is COC(=O)c1ccc(Cl)c(NCc2ccc(C)c(C)c2)c1.
What is the InChIKey of methyl 4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzoate?
The InChIKey is AKKYNTKNLHAHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-11-4-5-13(8-12(11)2)10-19-16-9-14(17(20)21-3)6-7-15(16)18/h4-9,19H,10H2,1-3H3.
What are the key properties of methyl 4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzoate?
methyl 4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzoate 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 4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzoate is sourced from PubChem (CID 43784636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).