2-[bis[4-(diethylamino)phenyl]methyl]-N-[2-[3-(dibutylamino)phenoxy]ethyl]-5-ethylaniline

C45H64N4O — CID 139607708

About 2-[bis[4-(diethylamino)phenyl]methyl]-N-[2-[3-(dibutylamino)phenoxy]ethyl]-5-ethylaniline

2-[bis[4-(diethylamino)phenyl]methyl]-N-[2-[3-(dibutylamino)phenoxy]ethyl]-5-ethylaniline (PubChem CID 139607708) has the molecular formula C45H64N4O and a molecular weight of 677.03 g/mol. Its IUPAC name is 2-[bis[4-(diethylamino)phenyl]methyl]-N-[2-[3-(dibutylamino)phenoxy]ethyl]-5-ethylaniline.

Molecular Properties

• Compound Name: 2-[bis[4-(diethylamino)phenyl]methyl]-N-[2-[3-(dibutylamino)phenoxy]ethyl]-5-ethylaniline
• PubChem CID: 139607708
• Molecular Formula: C45H64N4O
• Molecular Weight: 677.03 g/mol
• Exact Mass: 676.51
• IUPAC Name: 2-[bis[4-(diethylamino)phenyl]methyl]-N-[2-[3-(dibutylamino)phenoxy]ethyl]-5-ethylaniline
• SMILES: CCCCN(CCCC)c1cccc(OCCNc2cc(CC)ccc2C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c1
• InChI: InChI=1S/C45H64N4O/c1-8-15-31-49(32-16-9-2)41-18-17-19-42(35-41)50-33-30-46-44-34-36(10-3)20-29-43(44)45(37-21-25-39(26-22-37)47(11-4)12-5)38-23-27-40(28-24-38)48(13-6)14-7/h17-29,34-35,45-46H,8-16,30-33H2,1-7H3
• InChIKey: KPXJZRAKGWGRNZ-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 30.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.03
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[bis[4-(diethylamino)phenyl]methyl]-N-[2-[3-(dibutylamino)phenoxy]ethyl]-5-ethylaniline?

The IUPAC name of 2-[bis[4-(diethylamino)phenyl]methyl]-N-[2-[3-(dibutylamino)phenoxy]ethyl]-5-ethylaniline (CID 139607708) is 2-[bis[4-(diethylamino)phenyl]methyl]-N-[2-[3-(dibutylamino)phenoxy]ethyl]-5-ethylaniline.

What is the SMILES notation for 2-[bis[4-(diethylamino)phenyl]methyl]-N-[2-[3-(dibutylamino)phenoxy]ethyl]-5-ethylaniline?

The canonical SMILES for 2-[bis[4-(diethylamino)phenyl]methyl]-N-[2-[3-(dibutylamino)phenoxy]ethyl]-5-ethylaniline is CCCCN(CCCC)c1cccc(OCCNc2cc(CC)ccc2C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c1.

What is the InChIKey of 2-[bis[4-(diethylamino)phenyl]methyl]-N-[2-[3-(dibutylamino)phenoxy]ethyl]-5-ethylaniline?

The InChIKey is KPXJZRAKGWGRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64N4O/c1-8-15-31-49(32-16-9-2)41-18-17-19-42(35-41)50-33-30-46-44-34-36(10-3)20-29-43(44)45(37-21-25-39(26-22-37)47(11-4)12-5)38-23-27-40(28-24-38)48(13-6)14-7/h17-29,34-35,45-46H,8-16,30-33H2,1-7H3.

What are the key properties of 2-[bis[4-(diethylamino)phenyl]methyl]-N-[2-[3-(dibutylamino)phenoxy]ethyl]-5-ethylaniline?

2-[bis[4-(diethylamino)phenyl]methyl]-N-[2-[3-(dibutylamino)phenoxy]ethyl]-5-ethylaniline has a molecular weight of 677.03 g/mol, XLogP of 11.02, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[4-(diethylamino)phenyl]methyl]-N-[2-[3-(dibutylamino)phenoxy]ethyl]-5-ethylaniline is sourced from PubChem (CID 139607708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).