ethyl 4-[[4-(dimethylamino)phenyl]methylamino]benzoate

C18H22N2O2 — CID 3243284

IUPACethyl 4-[[4-(dimethylamino)phenyl]methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C18H22N2O2/c1-4-22-18(21)15-7-9-16(10-8-15)19-13-14-5-11-17(12-6-14)20(2)3/h5-12,19H,4,13H2,1-3H3
InChIKeyPFRXJEDCOMKDBZ-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.54
Rot. Bonds6

About ethyl 4-[[4-(dimethylamino)phenyl]methylamino]benzoate

ethyl 4-[[4-(dimethylamino)phenyl]methylamino]benzoate (PubChem CID 3243284) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is ethyl 4-[[4-(dimethylamino)phenyl]methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(dimethylamino)phenyl]methylamino]benzoate
PubChem CID3243284
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Nameethyl 4-[[4-(dimethylamino)phenyl]methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C18H22N2O2/c1-4-22-18(21)15-7-9-16(10-8-15)19-13-14-5-11-17(12-6-14)20(2)3/h5-12,19H,4,13H2,1-3H3
InChIKeyPFRXJEDCOMKDBZ-UHFFFAOYSA-N
XLogP3.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(dimethylamino)phenyl]methylamino]benzoate?
The IUPAC name of ethyl 4-[[4-(dimethylamino)phenyl]methylamino]benzoate (CID 3243284) is ethyl 4-[[4-(dimethylamino)phenyl]methylamino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(dimethylamino)phenyl]methylamino]benzoate?
The canonical SMILES for ethyl 4-[[4-(dimethylamino)phenyl]methylamino]benzoate is CCOC(=O)c1ccc(NCc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of ethyl 4-[[4-(dimethylamino)phenyl]methylamino]benzoate?
The InChIKey is PFRXJEDCOMKDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-4-22-18(21)15-7-9-16(10-8-15)19-13-14-5-11-17(12-6-14)20(2)3/h5-12,19H,4,13H2,1-3H3.
What are the key properties of ethyl 4-[[4-(dimethylamino)phenyl]methylamino]benzoate?
ethyl 4-[[4-(dimethylamino)phenyl]methylamino]benzoate has a molecular weight of 298.39 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(dimethylamino)phenyl]methylamino]benzoate is sourced from PubChem (CID 3243284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).