N,N-dibutyl-6-[4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy]hexan-1-amine

C32H50N2O3 — CID 90656316

About N,N-dibutyl-6-[4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy]hexan-1-amine

N,N-dibutyl-6-[4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy]hexan-1-amine (PubChem CID 90656316) has the molecular formula C32H50N2O3 and a molecular weight of 510.76 g/mol. Its IUPAC name is N,N-dibutyl-6-[4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy]hexan-1-amine.

Molecular Properties

• Compound Name: N,N-dibutyl-6-[4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy]hexan-1-amine
• PubChem CID: 90656316
• Molecular Formula: C32H50N2O3
• Molecular Weight: 510.76 g/mol
• Exact Mass: 510.38
• IUPAC Name: N,N-dibutyl-6-[4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy]hexan-1-amine
• SMILES: CCCCN(CCCC)CCCCCCOc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1
• InChI: InChI=1S/C32H50N2O3/c1-5-7-19-34(20-8-6-2)21-11-9-10-12-22-37-28-15-13-26(14-16-28)23-30-29-25-32(36-4)31(35-3)24-27(29)17-18-33-30/h13-16,24-25,30,33H,5-12,17-23H2,1-4H3
• InChIKey: FQFUKTCPJFQACE-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 42.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.76
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
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 N,N-dibutyl-6-[4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy]hexan-1-amine?

The IUPAC name of N,N-dibutyl-6-[4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy]hexan-1-amine (CID 90656316) is N,N-dibutyl-6-[4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy]hexan-1-amine.

What is the SMILES notation for N,N-dibutyl-6-[4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy]hexan-1-amine?

The canonical SMILES for N,N-dibutyl-6-[4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy]hexan-1-amine is CCCCN(CCCC)CCCCCCOc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1.

What is the InChIKey of N,N-dibutyl-6-[4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy]hexan-1-amine?

The InChIKey is FQFUKTCPJFQACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N2O3/c1-5-7-19-34(20-8-6-2)21-11-9-10-12-22-37-28-15-13-26(14-16-28)23-30-29-25-32(36-4)31(35-3)24-27(29)17-18-33-30/h13-16,24-25,30,33H,5-12,17-23H2,1-4H3.

What are the key properties of N,N-dibutyl-6-[4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy]hexan-1-amine?

N,N-dibutyl-6-[4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy]hexan-1-amine has a molecular weight of 510.76 g/mol, XLogP of 6.97, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-6-[4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy]hexan-1-amine is sourced from PubChem (CID 90656316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).