N-butyl-2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride

C31H52Cl2N2O4 — CID 70535827

About N-butyl-2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride

N-butyl-2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride (PubChem CID 70535827) has the molecular formula C31H52Cl2N2O4 and a molecular weight of 587.67 g/mol. Its IUPAC name is N-butyl-2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride.

Molecular Properties

• Compound Name: N-butyl-2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride
• PubChem CID: 70535827
• Molecular Formula: C31H52Cl2N2O4
• Molecular Weight: 587.67 g/mol
• Exact Mass: 586.33
• IUPAC Name: N-butyl-2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride
• SMILES: CCCCNCC(CCCN(C)CCc1ccc(OC)c(OC)c1)(c1ccc(OC)c(OC)c1)C(C)C.Cl.Cl
• InChI: InChI=1S/C31H50N2O4.2ClH/c1-9-10-18-32-23-31(24(2)3,26-13-15-28(35-6)30(22-26)37-8)17-11-19-33(4)20-16-25-12-14-27(34-5)29(21-25)36-7;;/h12-15,21-22,24,32H,9-11,16-20,23H2,1-8H3;2*1H
• InChIKey: KSRINDFSSFJJFR-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 52.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
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-butyl-2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride?

The IUPAC name of N-butyl-2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride (CID 70535827) is N-butyl-2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride.

What is the SMILES notation for N-butyl-2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride?

The canonical SMILES for N-butyl-2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride is CCCCNCC(CCCN(C)CCc1ccc(OC)c(OC)c1)(c1ccc(OC)c(OC)c1)C(C)C.Cl.Cl.

What is the InChIKey of N-butyl-2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride?

The InChIKey is KSRINDFSSFJJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N2O4.2ClH/c1-9-10-18-32-23-31(24(2)3,26-13-15-28(35-6)30(22-26)37-8)17-11-19-33(4)20-16-25-12-14-27(34-5)29(21-25)36-7;;/h12-15,21-22,24,32H,9-11,16-20,23H2,1-8H3;2*1H.

What are the key properties of N-butyl-2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride?

N-butyl-2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride has a molecular weight of 587.67 g/mol, XLogP of 6.80, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride is sourced from PubChem (CID 70535827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).