1-[2-[(4-tert-butylphenyl)methyl]prop-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C23H35N — CID 23036208

About 1-[2-[(4-tert-butylphenyl)methyl]prop-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

1-[2-[(4-tert-butylphenyl)methyl]prop-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 23036208) has the molecular formula C23H35N and a molecular weight of 325.54 g/mol. Its IUPAC name is 1-[2-[(4-tert-butylphenyl)methyl]prop-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

• Compound Name: 1-[2-[(4-tert-butylphenyl)methyl]prop-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
• PubChem CID: 23036208
• Molecular Formula: C23H35N
• Molecular Weight: 325.54 g/mol
• Exact Mass: 325.28
• IUPAC Name: 1-[2-[(4-tert-butylphenyl)methyl]prop-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
• SMILES: C=C(Cc1ccc(C(C)(C)C)cc1)CN1CCCC2CCCCC21
• InChI: InChI=1S/C23H35N/c1-18(16-19-11-13-21(14-12-19)23(2,3)4)17-24-15-7-9-20-8-5-6-10-22(20)24/h11-14,20,22H,1,5-10,15-17H2,2-4H3
• InChIKey: FHBPLBVSCUQYGQ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	325.54
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-tert-butylphenyl)methyl]prop-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?

The IUPAC name of 1-[2-[(4-tert-butylphenyl)methyl]prop-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 23036208) is 1-[2-[(4-tert-butylphenyl)methyl]prop-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

What is the SMILES notation for 1-[2-[(4-tert-butylphenyl)methyl]prop-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?

The canonical SMILES for 1-[2-[(4-tert-butylphenyl)methyl]prop-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is C=C(Cc1ccc(C(C)(C)C)cc1)CN1CCCC2CCCCC21.

What is the InChIKey of 1-[2-[(4-tert-butylphenyl)methyl]prop-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?

The InChIKey is FHBPLBVSCUQYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N/c1-18(16-19-11-13-21(14-12-19)23(2,3)4)17-24-15-7-9-20-8-5-6-10-22(20)24/h11-14,20,22H,1,5-10,15-17H2,2-4H3.

What are the key properties of 1-[2-[(4-tert-butylphenyl)methyl]prop-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?

1-[2-[(4-tert-butylphenyl)methyl]prop-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 325.54 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4-tert-butylphenyl)methyl]prop-2-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 23036208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).