1-[3-amino-4-hydroxy-2-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C31H38N2O3 — CID 67250203

About 1-[3-amino-4-hydroxy-2-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

1-[3-amino-4-hydroxy-2-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 67250203) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is 1-[3-amino-4-hydroxy-2-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: 1-[3-amino-4-hydroxy-2-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 67250203
• Molecular Formula: C31H38N2O3
• Molecular Weight: 486.66 g/mol
• Exact Mass: 486.29
• IUPAC Name: 1-[3-amino-4-hydroxy-2-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: Nc1c(O)ccc(-c2c(O)ccc3c2CCCC3)c1CCc1ccc(OCCN2CCCCC2)cc1
• InChI: InChI=1S/C31H38N2O3/c32-31-27(14-10-22-8-12-24(13-9-22)36-21-20-33-18-4-1-5-19-33)26(15-17-29(31)35)30-25-7-3-2-6-23(25)11-16-28(30)34/h8-9,11-13,15-17,34-35H,1-7,10,14,18-21,32H2
• InChIKey: KIWCEQVQNJPAMS-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 78.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.66
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-hydroxy-2-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of 1-[3-amino-4-hydroxy-2-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 67250203) is 1-[3-amino-4-hydroxy-2-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for 1-[3-amino-4-hydroxy-2-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for 1-[3-amino-4-hydroxy-2-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is Nc1c(O)ccc(-c2c(O)ccc3c2CCCC3)c1CCc1ccc(OCCN2CCCCC2)cc1.

What is the InChIKey of 1-[3-amino-4-hydroxy-2-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is KIWCEQVQNJPAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O3/c32-31-27(14-10-22-8-12-24(13-9-22)36-21-20-33-18-4-1-5-19-33)26(15-17-29(31)35)30-25-7-3-2-6-23(25)11-16-28(30)34/h8-9,11-13,15-17,34-35H,1-7,10,14,18-21,32H2.

What are the key properties of 1-[3-amino-4-hydroxy-2-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

1-[3-amino-4-hydroxy-2-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 486.66 g/mol, XLogP of 5.88, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-4-hydroxy-2-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 67250203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).