ethyl 4-[(4-chlorophenyl)methylamino]benzoate

C16H16ClNO2 — CID 773384

IUPACethyl 4-[(4-chlorophenyl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H16ClNO2/c1-2-20-16(19)13-5-9-15(10-6-13)18-11-12-3-7-14(17)8-4-12/h3-10,18H,2,11H2,1H3
InChIKeyKMCKWPLCLFTTHO-UHFFFAOYSA-N
MW289.76 g/mol
LogP4.13
Rot. Bonds5

About ethyl 4-[(4-chlorophenyl)methylamino]benzoate

ethyl 4-[(4-chlorophenyl)methylamino]benzoate (PubChem CID 773384) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is ethyl 4-[(4-chlorophenyl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-chlorophenyl)methylamino]benzoate
PubChem CID773384
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Nameethyl 4-[(4-chlorophenyl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H16ClNO2/c1-2-20-16(19)13-5-9-15(10-6-13)18-11-12-3-7-14(17)8-4-12/h3-10,18H,2,11H2,1H3
InChIKeyKMCKWPLCLFTTHO-UHFFFAOYSA-N
XLogP4.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chlorophenyl)methylamino]benzoate?
The IUPAC name of ethyl 4-[(4-chlorophenyl)methylamino]benzoate (CID 773384) is ethyl 4-[(4-chlorophenyl)methylamino]benzoate.
What is the SMILES notation for ethyl 4-[(4-chlorophenyl)methylamino]benzoate?
The canonical SMILES for ethyl 4-[(4-chlorophenyl)methylamino]benzoate is CCOC(=O)c1ccc(NCc2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 4-[(4-chlorophenyl)methylamino]benzoate?
The InChIKey is KMCKWPLCLFTTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-2-20-16(19)13-5-9-15(10-6-13)18-11-12-3-7-14(17)8-4-12/h3-10,18H,2,11H2,1H3.
What are the key properties of ethyl 4-[(4-chlorophenyl)methylamino]benzoate?
ethyl 4-[(4-chlorophenyl)methylamino]benzoate has a molecular weight of 289.76 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chlorophenyl)methylamino]benzoate is sourced from PubChem (CID 773384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).