2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine

C40H55N3O4 — CID 87756009

About 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine

2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine (PubChem CID 87756009) has the molecular formula C40H55N3O4 and a molecular weight of 641.90 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
• PubChem CID: 87756009
• Molecular Formula: C40H55N3O4
• Molecular Weight: 641.90 g/mol
• Exact Mass: 641.42
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
• SMILES: C#CCN(C)C(C)Cc1ccccc1.COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
• InChI: InChI=1S/C27H38N2O4.C13H17N/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6;1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h9-12,17-18,20H,8,13-16H2,1-7H3;1,5-9,12H,10-11H2,2-3H3
• InChIKey: YWWVSTAJMCFLDK-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 67.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.90
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine (CID 87756009) is 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine is C#CCN(C)C(C)Cc1ccccc1.COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine?

The InChIKey is YWWVSTAJMCFLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4.C13H17N/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6;1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h9-12,17-18,20H,8,13-16H2,1-7H3;1,5-9,12H,10-11H2,2-3H3.

What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine?

2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine has a molecular weight of 641.90 g/mol, XLogP of 7.28, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine is sourced from PubChem (CID 87756009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).