methyl 3-[(2,4-dichlorophenyl)methylamino]benzoate

C15H13Cl2NO2 — CID 43217500

IUPACmethyl 3-[(2,4-dichlorophenyl)methylamino]benzoate
SMILESCOC(=O)c1cccc(NCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C15H13Cl2NO2/c1-20-15(19)10-3-2-4-13(7-10)18-9-11-5-6-12(16)8-14(11)17/h2-8,18H,9H2,1H3
InChIKeyPOKOSIFXOMQXSA-UHFFFAOYSA-N
MW310.18 g/mol
LogP4.39
Rot. Bonds4

About methyl 3-[(2,4-dichlorophenyl)methylamino]benzoate

methyl 3-[(2,4-dichlorophenyl)methylamino]benzoate (PubChem CID 43217500) has the molecular formula C15H13Cl2NO2 and a molecular weight of 310.18 g/mol. Its IUPAC name is methyl 3-[(2,4-dichlorophenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2,4-dichlorophenyl)methylamino]benzoate
PubChem CID43217500
Molecular FormulaC15H13Cl2NO2
Molecular Weight310.18 g/mol
Exact Mass309.03
IUPAC Namemethyl 3-[(2,4-dichlorophenyl)methylamino]benzoate
SMILESCOC(=O)c1cccc(NCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C15H13Cl2NO2/c1-20-15(19)10-3-2-4-13(7-10)18-9-11-5-6-12(16)8-14(11)17/h2-8,18H,9H2,1H3
InChIKeyPOKOSIFXOMQXSA-UHFFFAOYSA-N
XLogP4.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate
CID 43715392
ethyl 3-[(2,4-dichlorophenyl)methylcarbamoylamino]benzoate
CID 3759003
dimethyl 5-[[2-(2,4-dichlorophenyl)acetyl]amino]benzene-1,3-dicarboxylate
CID 4810799
methyl 3-[(4-chlorothiophen-2-yl)methylamino]benzoate
CID 79419789
methyl 3-[(2-chloro-6-methoxyphenyl)methylamino]benzoate
CID 115884786
methyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate
CID 102766439
methyl 4-chloro-2-[(2,4-dichlorophenyl)methylamino]benzoate
CID 43230186
3-acetamido-N-[(2,4-dichlorophenyl)methyl]benzamide
CID 17397210
methyl 3-[(2-ethoxyphenyl)methylamino]benzoate
CID 43217510
3-[(4-chloro-2-methylphenyl)methylamino]-N-methylbenzamide
CID 104854341
methyl 3-bromo-4-[(3-methylanilino)methyl]benzoate
CID 102766392
3-[(2,4-dichlorophenyl)methylamino]-N-methylbenzenesulfonamide
CID 43688508

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,4-dichlorophenyl)methylamino]benzoate?
The IUPAC name of methyl 3-[(2,4-dichlorophenyl)methylamino]benzoate (CID 43217500) is methyl 3-[(2,4-dichlorophenyl)methylamino]benzoate.
What is the SMILES notation for methyl 3-[(2,4-dichlorophenyl)methylamino]benzoate?
The canonical SMILES for methyl 3-[(2,4-dichlorophenyl)methylamino]benzoate is COC(=O)c1cccc(NCc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of methyl 3-[(2,4-dichlorophenyl)methylamino]benzoate?
The InChIKey is POKOSIFXOMQXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO2/c1-20-15(19)10-3-2-4-13(7-10)18-9-11-5-6-12(16)8-14(11)17/h2-8,18H,9H2,1H3.
What are the key properties of methyl 3-[(2,4-dichlorophenyl)methylamino]benzoate?
methyl 3-[(2,4-dichlorophenyl)methylamino]benzoate has a molecular weight of 310.18 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,4-dichlorophenyl)methylamino]benzoate is sourced from PubChem (CID 43217500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).