6-[2-[1-[4-[2-(2,2-dimethylpropylamino)ethoxy]phenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C34H46N2O4 — CID 66627424

About 6-[2-[1-[4-[2-(2,2-dimethylpropylamino)ethoxy]phenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

6-[2-[1-[4-[2-(2,2-dimethylpropylamino)ethoxy]phenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 66627424) has the molecular formula C34H46N2O4 and a molecular weight of 546.75 g/mol. Its IUPAC name is 6-[2-[1-[4-[2-(2,2-dimethylpropylamino)ethoxy]phenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: 6-[2-[1-[4-[2-(2,2-dimethylpropylamino)ethoxy]phenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 66627424
• Molecular Formula: C34H46N2O4
• Molecular Weight: 546.75 g/mol
• Exact Mass: 546.35
• IUPAC Name: 6-[2-[1-[4-[2-(2,2-dimethylpropylamino)ethoxy]phenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: COc1cc(NC(C)Cc2ccc(OCCNCC(C)(C)C)cc2)c(C2CCc3cc(O)ccc3C2)cc1OC
• InChI: InChI=1S/C34H46N2O4/c1-23(17-24-7-13-29(14-8-24)40-16-15-35-22-34(2,3)4)36-31-21-33(39-6)32(38-5)20-30(31)27-10-9-26-19-28(37)12-11-25(26)18-27/h7-8,11-14,19-21,23,27,35-37H,9-10,15-18,22H2,1-6H3
• InChIKey: GBOXLWVJOCMMIS-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 71.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.75
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-[4-[2-(2,2-dimethylpropylamino)ethoxy]phenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of 6-[2-[1-[4-[2-(2,2-dimethylpropylamino)ethoxy]phenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 66627424) is 6-[2-[1-[4-[2-(2,2-dimethylpropylamino)ethoxy]phenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for 6-[2-[1-[4-[2-(2,2-dimethylpropylamino)ethoxy]phenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for 6-[2-[1-[4-[2-(2,2-dimethylpropylamino)ethoxy]phenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is COc1cc(NC(C)Cc2ccc(OCCNCC(C)(C)C)cc2)c(C2CCc3cc(O)ccc3C2)cc1OC.

What is the InChIKey of 6-[2-[1-[4-[2-(2,2-dimethylpropylamino)ethoxy]phenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is GBOXLWVJOCMMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O4/c1-23(17-24-7-13-29(14-8-24)40-16-15-35-22-34(2,3)4)36-31-21-33(39-6)32(38-5)20-30(31)27-10-9-26-19-28(37)12-11-25(26)18-27/h7-8,11-14,19-21,23,27,35-37H,9-10,15-18,22H2,1-6H3.

What are the key properties of 6-[2-[1-[4-[2-(2,2-dimethylpropylamino)ethoxy]phenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

6-[2-[1-[4-[2-(2,2-dimethylpropylamino)ethoxy]phenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 546.75 g/mol, XLogP of 6.74, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[1-[4-[2-(2,2-dimethylpropylamino)ethoxy]phenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 66627424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).