(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine

C21H31NO — CID 46232431

About (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine

(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine (PubChem CID 46232431) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine.

Molecular Properties

• Compound Name: (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine
• PubChem CID: 46232431
• Molecular Formula: C21H31NO
• Molecular Weight: 313.49 g/mol
• Exact Mass: 313.24
• IUPAC Name: (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine
• SMILES: CCCCCc1cc(N)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
• InChI: InChI=1S/C21H31NO/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17H,5-10,22H2,1-4H3/t16-,17-/m1/s1
• InChIKey: MKHRIWOFCWQUPT-IAGOWNOFSA-N
• XLogP: 5.61
• TPSA: 35.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	313.49
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine?

The IUPAC name of (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine (CID 46232431) is (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine.

What is the SMILES notation for (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine?

The canonical SMILES for (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine is CCCCCc1cc(N)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21.

What is the InChIKey of (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine?

The InChIKey is MKHRIWOFCWQUPT-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H31NO/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17H,5-10,22H2,1-4H3/t16-,17-/m1/s1.

What are the key properties of (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine?

(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine has a molecular weight of 313.49 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-amine is sourced from PubChem (CID 46232431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).