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

C41H56N4O — CID 139607711

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

2-[bis[4-(diethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-ethylaniline (PubChem CID 139607711) has the molecular formula C41H56N4O and a molecular weight of 620.93 g/mol. Its IUPAC name is 2-[bis[4-(diethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-ethylaniline.

Molecular Properties

• Compound Name: 2-[bis[4-(diethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-ethylaniline
• PubChem CID: 139607711
• Molecular Formula: C41H56N4O
• Molecular Weight: 620.93 g/mol
• Exact Mass: 620.45
• IUPAC Name: 2-[bis[4-(diethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-ethylaniline
• SMILES: CCc1ccc(C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c(NCCOc2cccc(N(CC)CC)c2)c1
• InChI: InChI=1S/C41H56N4O/c1-8-32-18-27-39(40(30-32)42-28-29-46-38-17-15-16-37(31-38)45(13-6)14-7)41(33-19-23-35(24-20-33)43(9-2)10-3)34-21-25-36(26-22-34)44(11-4)12-5/h15-27,30-31,41-42H,8-14,28-29H2,1-7H3
• InChIKey: MSUZBVOBERBIHQ-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 30.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.93
LogP ≤ 5	9.46
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-(diethylamino)phenoxy]ethyl]-5-ethylaniline?

The IUPAC name of 2-[bis[4-(diethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-ethylaniline (CID 139607711) is 2-[bis[4-(diethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-ethylaniline.

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

The canonical SMILES for 2-[bis[4-(diethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-ethylaniline is CCc1ccc(C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c(NCCOc2cccc(N(CC)CC)c2)c1.

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

The InChIKey is MSUZBVOBERBIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N4O/c1-8-32-18-27-39(40(30-32)42-28-29-46-38-17-15-16-37(31-38)45(13-6)14-7)41(33-19-23-35(24-20-33)43(9-2)10-3)34-21-25-36(26-22-34)44(11-4)12-5/h15-27,30-31,41-42H,8-14,28-29H2,1-7H3.

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

2-[bis[4-(diethylamino)phenyl]methyl]-N-[2-[3-(diethylamino)phenoxy]ethyl]-5-ethylaniline has a molecular weight of 620.93 g/mol, XLogP of 9.46, 18 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-(diethylamino)phenoxy]ethyl]-5-ethylaniline is sourced from PubChem (CID 139607711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).