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

C33H44N2O3 — CID 66627465

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

6-[2-[1-[4-[2-(2,2-dimethylpropylamino)ethoxy]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 66627465) has the molecular formula C33H44N2O3 and a molecular weight of 516.73 g/mol. Its IUPAC name is 6-[2-[1-[4-[2-(2,2-dimethylpropylamino)ethoxy]phenyl]propan-2-ylamino]-4-methoxyphenyl]-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-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 66627465
• Molecular Formula: C33H44N2O3
• Molecular Weight: 516.73 g/mol
• Exact Mass: 516.34
• IUPAC Name: 6-[2-[1-[4-[2-(2,2-dimethylpropylamino)ethoxy]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: COc1ccc(C2CCc3cc(O)ccc3C2)c(NC(C)Cc2ccc(OCCNCC(C)(C)C)cc2)c1
• InChI: InChI=1S/C33H44N2O3/c1-23(18-24-6-12-29(13-7-24)38-17-16-34-22-33(2,3)4)35-32-21-30(37-5)14-15-31(32)27-9-8-26-20-28(36)11-10-25(26)19-27/h6-7,10-15,20-21,23,27,34-36H,8-9,16-19,22H2,1-5H3
• InChIKey: NSNKBJKIMHKTCH-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 62.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.73
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-methoxyphenyl]-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-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 66627465) is 6-[2-[1-[4-[2-(2,2-dimethylpropylamino)ethoxy]phenyl]propan-2-ylamino]-4-methoxyphenyl]-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-methoxyphenyl]-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-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is COc1ccc(C2CCc3cc(O)ccc3C2)c(NC(C)Cc2ccc(OCCNCC(C)(C)C)cc2)c1.

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

The InChIKey is NSNKBJKIMHKTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O3/c1-23(18-24-6-12-29(13-7-24)38-17-16-34-22-33(2,3)4)35-32-21-30(37-5)14-15-31(32)27-9-8-26-20-28(36)11-10-25(26)19-27/h6-7,10-15,20-21,23,27,34-36H,8-9,16-19,22H2,1-5H3.

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

6-[2-[1-[4-[2-(2,2-dimethylpropylamino)ethoxy]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 516.73 g/mol, XLogP of 6.73, 11 rotatable bonds, 3 hydrogen bond donors, and 5 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-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 66627465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).