6-[2-[ethyl-[[4-[2-[methyl(propan-2-yl)amino]ethyl]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C33H44N2O3 — CID 76651770

About 6-[2-[ethyl-[[4-[2-[methyl(propan-2-yl)amino]ethyl]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

6-[2-[ethyl-[[4-[2-[methyl(propan-2-yl)amino]ethyl]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 76651770) has the molecular formula C33H44N2O3 and a molecular weight of 516.73 g/mol. Its IUPAC name is 6-[2-[ethyl-[[4-[2-[methyl(propan-2-yl)amino]ethyl]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: 6-[2-[ethyl-[[4-[2-[methyl(propan-2-yl)amino]ethyl]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 76651770
• Molecular Formula: C33H44N2O3
• Molecular Weight: 516.73 g/mol
• Exact Mass: 516.34
• IUPAC Name: 6-[2-[ethyl-[[4-[2-[methyl(propan-2-yl)amino]ethyl]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: CCN(Cc1ccc(CCN(C)C(C)C)cc1)c1cc(OC)c(OC)cc1C1CCc2cc(O)ccc2C1
• InChI: InChI=1S/C33H44N2O3/c1-7-35(22-25-10-8-24(9-11-25)16-17-34(4)23(2)3)31-21-33(38-6)32(37-5)20-30(31)28-13-12-27-19-29(36)15-14-26(27)18-28/h8-11,14-15,19-21,23,28,36H,7,12-13,16-18,22H2,1-6H3
• InChIKey: KXOLYLPVHOOVBQ-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 45.17 Ų
• H-Bond Donors: 1
• 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	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[ethyl-[[4-[2-[methyl(propan-2-yl)amino]ethyl]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of 6-[2-[ethyl-[[4-[2-[methyl(propan-2-yl)amino]ethyl]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 76651770) is 6-[2-[ethyl-[[4-[2-[methyl(propan-2-yl)amino]ethyl]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for 6-[2-[ethyl-[[4-[2-[methyl(propan-2-yl)amino]ethyl]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for 6-[2-[ethyl-[[4-[2-[methyl(propan-2-yl)amino]ethyl]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is CCN(Cc1ccc(CCN(C)C(C)C)cc1)c1cc(OC)c(OC)cc1C1CCc2cc(O)ccc2C1.

What is the InChIKey of 6-[2-[ethyl-[[4-[2-[methyl(propan-2-yl)amino]ethyl]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is KXOLYLPVHOOVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O3/c1-7-35(22-25-10-8-24(9-11-25)16-17-34(4)23(2)3)31-21-33(38-6)32(37-5)20-30(31)28-13-12-27-19-29(36)15-14-26(27)18-28/h8-11,14-15,19-21,23,28,36H,7,12-13,16-18,22H2,1-6H3.

What are the key properties of 6-[2-[ethyl-[[4-[2-[methyl(propan-2-yl)amino]ethyl]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

6-[2-[ethyl-[[4-[2-[methyl(propan-2-yl)amino]ethyl]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 516.73 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[ethyl-[[4-[2-[methyl(propan-2-yl)amino]ethyl]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 76651770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).