3-butoxy-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine

C23H31Cl2NO3 — CID 66530665

About 3-butoxy-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine

3-butoxy-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine (PubChem CID 66530665) has the molecular formula C23H31Cl2NO3 and a molecular weight of 440.41 g/mol. Its IUPAC name is 3-butoxy-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine.

Molecular Properties

• Compound Name: 3-butoxy-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine
• PubChem CID: 66530665
• Molecular Formula: C23H31Cl2NO3
• Molecular Weight: 440.41 g/mol
• Exact Mass: 439.17
• IUPAC Name: 3-butoxy-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine
• SMILES: CCCCOCCCNCc1cc(OCC)c(OCc2ccc(Cl)cc2)cc1Cl
• InChI: InChI=1S/C23H31Cl2NO3/c1-3-5-12-27-13-6-11-26-16-19-14-22(28-4-2)23(15-21(19)25)29-17-18-7-9-20(24)10-8-18/h7-10,14-15,26H,3-6,11-13,16-17H2,1-2H3
• InChIKey: XLBYVXNPHJXKRI-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.41
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine?

The IUPAC name of 3-butoxy-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine (CID 66530665) is 3-butoxy-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine.

What is the SMILES notation for 3-butoxy-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine?

The canonical SMILES for 3-butoxy-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine is CCCCOCCCNCc1cc(OCC)c(OCc2ccc(Cl)cc2)cc1Cl.

What is the InChIKey of 3-butoxy-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine?

The InChIKey is XLBYVXNPHJXKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31Cl2NO3/c1-3-5-12-27-13-6-11-26-16-19-14-22(28-4-2)23(15-21(19)25)29-17-18-7-9-20(24)10-8-18/h7-10,14-15,26H,3-6,11-13,16-17H2,1-2H3.

What are the key properties of 3-butoxy-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine?

3-butoxy-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine has a molecular weight of 440.41 g/mol, XLogP of 6.27, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butoxy-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine is sourced from PubChem (CID 66530665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).