6-[2-[ethyl-[[4-[2-(3-methylbutylamino)ethyl]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C34H46N2O3 — CID 66627966

About 6-[2-[ethyl-[[4-[2-(3-methylbutylamino)ethyl]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

6-[2-[ethyl-[[4-[2-(3-methylbutylamino)ethyl]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 66627966) has the molecular formula C34H46N2O3 and a molecular weight of 530.75 g/mol. Its IUPAC name is 6-[2-[ethyl-[[4-[2-(3-methylbutylamino)ethyl]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: 6-[2-[ethyl-[[4-[2-(3-methylbutylamino)ethyl]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 66627966
• Molecular Formula: C34H46N2O3
• Molecular Weight: 530.75 g/mol
• Exact Mass: 530.35
• IUPAC Name: 6-[2-[ethyl-[[4-[2-(3-methylbutylamino)ethyl]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: CCN(Cc1ccc(CCNCCC(C)C)cc1)c1cc(OC)c(OC)cc1C1CCc2cc(O)ccc2C1
• InChI: InChI=1S/C34H46N2O3/c1-6-36(23-26-9-7-25(8-10-26)16-18-35-17-15-24(2)3)32-22-34(39-5)33(38-4)21-31(32)29-12-11-28-20-30(37)14-13-27(28)19-29/h7-10,13-14,20-22,24,29,35,37H,6,11-12,15-19,23H2,1-5H3
• InChIKey: FBPOOQWDNGOHIW-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 53.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.75
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[ethyl-[[4-[2-(3-methylbutylamino)ethyl]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of 6-[2-[ethyl-[[4-[2-(3-methylbutylamino)ethyl]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 66627966) is 6-[2-[ethyl-[[4-[2-(3-methylbutylamino)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-(3-methylbutylamino)ethyl]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for 6-[2-[ethyl-[[4-[2-(3-methylbutylamino)ethyl]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is CCN(Cc1ccc(CCNCCC(C)C)cc1)c1cc(OC)c(OC)cc1C1CCc2cc(O)ccc2C1.

What is the InChIKey of 6-[2-[ethyl-[[4-[2-(3-methylbutylamino)ethyl]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is FBPOOQWDNGOHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O3/c1-6-36(23-26-9-7-25(8-10-26)16-18-35-17-15-24(2)3)32-22-34(39-5)33(38-4)21-31(32)29-12-11-28-20-30(37)14-13-27(28)19-29/h7-10,13-14,20-22,24,29,35,37H,6,11-12,15-19,23H2,1-5H3.

What are the key properties of 6-[2-[ethyl-[[4-[2-(3-methylbutylamino)ethyl]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

6-[2-[ethyl-[[4-[2-(3-methylbutylamino)ethyl]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 530.75 g/mol, XLogP of 6.89, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[ethyl-[[4-[2-(3-methylbutylamino)ethyl]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 66627966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).