4-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]butan-1-amine

C25H39NO2 — CID 15114758

About 4-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]butan-1-amine

4-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]butan-1-amine (PubChem CID 15114758) has the molecular formula C25H39NO2 and a molecular weight of 385.59 g/mol. Its IUPAC name is 4-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]butan-1-amine.

Molecular Properties

• Compound Name: 4-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]butan-1-amine
• PubChem CID: 15114758
• Molecular Formula: C25H39NO2
• Molecular Weight: 385.59 g/mol
• Exact Mass: 385.30
• IUPAC Name: 4-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]butan-1-amine
• SMILES: CCCCCc1cc(OCCCCN)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
• InChI: InChI=1S/C25H39NO2/c1-5-6-7-10-19-16-22(27-14-9-8-13-26)24-20-15-18(2)11-12-21(20)25(3,4)28-23(24)17-19/h11,16-17,20-21H,5-10,12-15,26H2,1-4H3/t20-,21-/m1/s1
• InChIKey: KOKUPFYJFKJKGA-NHCUHLMSSA-N
• XLogP: 6.15
• TPSA: 44.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.59
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]butan-1-amine?

The IUPAC name of 4-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]butan-1-amine (CID 15114758) is 4-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]butan-1-amine.

What is the SMILES notation for 4-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]butan-1-amine?

The canonical SMILES for 4-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]butan-1-amine is CCCCCc1cc(OCCCCN)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21.

What is the InChIKey of 4-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]butan-1-amine?

The InChIKey is KOKUPFYJFKJKGA-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H39NO2/c1-5-6-7-10-19-16-22(27-14-9-8-13-26)24-20-15-18(2)11-12-21(20)25(3,4)28-23(24)17-19/h11,16-17,20-21H,5-10,12-15,26H2,1-4H3/t20-,21-/m1/s1.

What are the key properties of 4-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]butan-1-amine?

4-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]butan-1-amine has a molecular weight of 385.59 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]butan-1-amine is sourced from PubChem (CID 15114758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).