5-[2-[[6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]-2-propan-2-ylaniline

C30H38N2O3 — CID 155573460

About 5-[2-[[6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]-2-propan-2-ylaniline

5-[2-[[6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]-2-propan-2-ylaniline (PubChem CID 155573460) has the molecular formula C30H38N2O3 and a molecular weight of 474.65 g/mol. Its IUPAC name is 5-[2-[[6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]-2-propan-2-ylaniline.

Molecular Properties

• Compound Name: 5-[2-[[6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]-2-propan-2-ylaniline
• PubChem CID: 155573460
• Molecular Formula: C30H38N2O3
• Molecular Weight: 474.65 g/mol
• Exact Mass: 474.29
• IUPAC Name: 5-[2-[[6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]-2-propan-2-ylaniline
• SMILES: COc1ccc(C2c3cc(OCCc4ccc(C(C)C)c(N)c4)c(OC)cc3CCN2C)c(C)c1
• InChI: InChI=1S/C30H38N2O3/c1-19(2)24-9-7-21(16-27(24)31)12-14-35-29-18-26-22(17-28(29)34-6)11-13-32(4)30(26)25-10-8-23(33-5)15-20(25)3/h7-10,15-19,30H,11-14,31H2,1-6H3
• InChIKey: GUULGEYAOSBBGH-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 56.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.65
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]-2-propan-2-ylaniline?

The IUPAC name of 5-[2-[[6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]-2-propan-2-ylaniline (CID 155573460) is 5-[2-[[6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]-2-propan-2-ylaniline.

What is the SMILES notation for 5-[2-[[6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]-2-propan-2-ylaniline?

The canonical SMILES for 5-[2-[[6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]-2-propan-2-ylaniline is COc1ccc(C2c3cc(OCCc4ccc(C(C)C)c(N)c4)c(OC)cc3CCN2C)c(C)c1.

What is the InChIKey of 5-[2-[[6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]-2-propan-2-ylaniline?

The InChIKey is GUULGEYAOSBBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O3/c1-19(2)24-9-7-21(16-27(24)31)12-14-35-29-18-26-22(17-28(29)34-6)11-13-32(4)30(26)25-10-8-23(33-5)15-20(25)3/h7-10,15-19,30H,11-14,31H2,1-6H3.

What are the key properties of 5-[2-[[6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]-2-propan-2-ylaniline?

5-[2-[[6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]-2-propan-2-ylaniline has a molecular weight of 474.65 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]-2-propan-2-ylaniline is sourced from PubChem (CID 155573460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).