N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-2-[3-[2-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]ethanamine;hydrochloride

C34H49ClN2O4 — CID 44523494

About N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-2-[3-[2-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]ethanamine;hydrochloride

N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-2-[3-[2-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]ethanamine;hydrochloride (PubChem CID 44523494) has the molecular formula C34H49ClN2O4 and a molecular weight of 585.23 g/mol. Its IUPAC name is N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-2-[3-[2-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]ethanamine;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-2-[3-[2-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]ethanamine;hydrochloride
• PubChem CID: 44523494
• Molecular Formula: C34H49ClN2O4
• Molecular Weight: 585.23 g/mol
• Exact Mass: 584.34
• IUPAC Name: N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-2-[3-[2-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]ethanamine;hydrochloride
• SMILES: CCc1c(CCNCCc2cccc(CCNCCc3ccc(OC)c(OC)c3CC)c2)ccc(OC)c1OC.Cl
• InChI: InChI=1S/C34H48N2O4.ClH/c1-7-29-27(12-14-31(37-3)33(29)39-5)18-22-35-20-16-25-10-9-11-26(24-25)17-21-36-23-19-28-13-15-32(38-4)34(40-6)30(28)8-2;/h9-15,24,35-36H,7-8,16-23H2,1-6H3;1H
• InChIKey: CPYIBMCRXDYFHM-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 60.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.23
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-2-[3-[2-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]ethanamine;hydrochloride?

The IUPAC name of N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-2-[3-[2-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]ethanamine;hydrochloride (CID 44523494) is N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-2-[3-[2-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]ethanamine;hydrochloride.

What is the SMILES notation for N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-2-[3-[2-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]ethanamine;hydrochloride?

The canonical SMILES for N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-2-[3-[2-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]ethanamine;hydrochloride is CCc1c(CCNCCc2cccc(CCNCCc3ccc(OC)c(OC)c3CC)c2)ccc(OC)c1OC.Cl.

What is the InChIKey of N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-2-[3-[2-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]ethanamine;hydrochloride?

The InChIKey is CPYIBMCRXDYFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O4.ClH/c1-7-29-27(12-14-31(37-3)33(29)39-5)18-22-35-20-16-25-10-9-11-26(24-25)17-21-36-23-19-28-13-15-32(38-4)34(40-6)30(28)8-2;/h9-15,24,35-36H,7-8,16-23H2,1-6H3;1H.

What are the key properties of N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-2-[3-[2-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]ethanamine;hydrochloride?

N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-2-[3-[2-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]ethanamine;hydrochloride has a molecular weight of 585.23 g/mol, XLogP of 6.02, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-2-[3-[2-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]ethyl]phenyl]ethanamine;hydrochloride is sourced from PubChem (CID 44523494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).