4-[(3-phenyl-4-propoxyphenyl)-[4-(propylamino)phenyl]methyl]-N-propylaniline

C34H40N2O — CID 67900570

IUPAC4-[(3-phenyl-4-propoxyphenyl)-[4-(propylamino)phenyl]methyl]-N-propylaniline
SMILESCCCNc1ccc(C(c2ccc(NCCC)cc2)c2ccc(OCCC)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C34H40N2O/c1-4-22-35-30-17-12-27(13-18-30)34(28-14-19-31(20-15-28)36-23-5-2)29-16-21-33(37-24-6-3)32(25-29)26-10-8-7-9-11-26/h7-21,25,34-36H,4-6,22-24H2,1-3H3
InChIKeyGTANGEBMEKBLBV-UHFFFAOYSA-N
MW492.71 g/mol
LogP8.97
Rot. Bonds13

About 4-[(3-phenyl-4-propoxyphenyl)-[4-(propylamino)phenyl]methyl]-N-propylaniline

4-[(3-phenyl-4-propoxyphenyl)-[4-(propylamino)phenyl]methyl]-N-propylaniline (PubChem CID 67900570) has the molecular formula C34H40N2O and a molecular weight of 492.71 g/mol. Its IUPAC name is 4-[(3-phenyl-4-propoxyphenyl)-[4-(propylamino)phenyl]methyl]-N-propylaniline.

Molecular Properties

Compound Name4-[(3-phenyl-4-propoxyphenyl)-[4-(propylamino)phenyl]methyl]-N-propylaniline
PubChem CID67900570
Molecular FormulaC34H40N2O
Molecular Weight492.71 g/mol
Exact Mass492.31
IUPAC Name4-[(3-phenyl-4-propoxyphenyl)-[4-(propylamino)phenyl]methyl]-N-propylaniline
SMILESCCCNc1ccc(C(c2ccc(NCCC)cc2)c2ccc(OCCC)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C34H40N2O/c1-4-22-35-30-17-12-27(13-18-30)34(28-14-19-31(20-15-28)36-23-5-2)29-16-21-33(37-24-6-3)32(25-29)26-10-8-7-9-11-26/h7-21,25,34-36H,4-6,22-24H2,1-3H3
InChIKeyGTANGEBMEKBLBV-UHFFFAOYSA-N
XLogP8.97
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.71
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-phenyl-4-propoxyphenyl)-[4-(propylamino)phenyl]methyl]-N-propylaniline?
The IUPAC name of 4-[(3-phenyl-4-propoxyphenyl)-[4-(propylamino)phenyl]methyl]-N-propylaniline (CID 67900570) is 4-[(3-phenyl-4-propoxyphenyl)-[4-(propylamino)phenyl]methyl]-N-propylaniline.
What is the SMILES notation for 4-[(3-phenyl-4-propoxyphenyl)-[4-(propylamino)phenyl]methyl]-N-propylaniline?
The canonical SMILES for 4-[(3-phenyl-4-propoxyphenyl)-[4-(propylamino)phenyl]methyl]-N-propylaniline is CCCNc1ccc(C(c2ccc(NCCC)cc2)c2ccc(OCCC)c(-c3ccccc3)c2)cc1.
What is the InChIKey of 4-[(3-phenyl-4-propoxyphenyl)-[4-(propylamino)phenyl]methyl]-N-propylaniline?
The InChIKey is GTANGEBMEKBLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O/c1-4-22-35-30-17-12-27(13-18-30)34(28-14-19-31(20-15-28)36-23-5-2)29-16-21-33(37-24-6-3)32(25-29)26-10-8-7-9-11-26/h7-21,25,34-36H,4-6,22-24H2,1-3H3.
What are the key properties of 4-[(3-phenyl-4-propoxyphenyl)-[4-(propylamino)phenyl]methyl]-N-propylaniline?
4-[(3-phenyl-4-propoxyphenyl)-[4-(propylamino)phenyl]methyl]-N-propylaniline has a molecular weight of 492.71 g/mol, XLogP of 8.97, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-phenyl-4-propoxyphenyl)-[4-(propylamino)phenyl]methyl]-N-propylaniline is sourced from PubChem (CID 67900570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).