1-[(1R)-4-[4-[(E)-1-(2-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexyl]-1,2,3,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-amine

C32H47N — CID 67951360

About 1-[(1R)-4-[4-[(E)-1-(2-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexyl]-1,2,3,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-amine

1-[(1R)-4-[4-[(E)-1-(2-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexyl]-1,2,3,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-amine (PubChem CID 67951360) has the molecular formula C32H47N and a molecular weight of 445.74 g/mol. Its IUPAC name is 1-[(1R)-4-[4-[(E)-1-(2-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexyl]-1,2,3,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-amine.

Molecular Properties

• Compound Name: 1-[(1R)-4-[4-[(E)-1-(2-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexyl]-1,2,3,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-amine
• PubChem CID: 67951360
• Molecular Formula: C32H47N
• Molecular Weight: 445.74 g/mol
• Exact Mass: 445.37
• IUPAC Name: 1-[(1R)-4-[4-[(E)-1-(2-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexyl]-1,2,3,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-amine
• SMILES: C=CCCC(N)[C@@H]1CCC(C2CCC(/C(=C/C)CC3CCC=CC3C)CC2)=C2C=CC=CC21
• InChI: InChI=1S/C32H47N/c1-4-6-15-32(33)31-21-20-28(29-13-9-10-14-30(29)31)26-18-16-25(17-19-26)24(5-2)22-27-12-8-7-11-23(27)3/h4-5,7,9-11,13-14,23,25-27,30-32H,1,6,8,12,15-22,33H2,2-3H3/b24-5+/t23?,25?,26?,27?,30?,31-,32?/m1/s1
• InChIKey: GAPQHFCBPUBHPU-RUSZIGOWSA-N
• XLogP: 8.47
• TPSA: 26.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.74
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
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-[(1R)-4-[4-[(E)-1-(2-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexyl]-1,2,3,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-amine?

The IUPAC name of 1-[(1R)-4-[4-[(E)-1-(2-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexyl]-1,2,3,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-amine (CID 67951360) is 1-[(1R)-4-[4-[(E)-1-(2-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexyl]-1,2,3,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-amine.

What is the SMILES notation for 1-[(1R)-4-[4-[(E)-1-(2-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexyl]-1,2,3,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-amine?

The canonical SMILES for 1-[(1R)-4-[4-[(E)-1-(2-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexyl]-1,2,3,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-amine is C=CCCC(N)[C@@H]1CCC(C2CCC(/C(=C/C)CC3CCC=CC3C)CC2)=C2C=CC=CC21.

What is the InChIKey of 1-[(1R)-4-[4-[(E)-1-(2-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexyl]-1,2,3,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-amine?

The InChIKey is GAPQHFCBPUBHPU-RUSZIGOWSA-N. The full InChI is InChI=1S/C32H47N/c1-4-6-15-32(33)31-21-20-28(29-13-9-10-14-30(29)31)26-18-16-25(17-19-26)24(5-2)22-27-12-8-7-11-23(27)3/h4-5,7,9-11,13-14,23,25-27,30-32H,1,6,8,12,15-22,33H2,2-3H3/b24-5+/t23?,25?,26?,27?,30?,31-,32?/m1/s1.

What are the key properties of 1-[(1R)-4-[4-[(E)-1-(2-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexyl]-1,2,3,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-amine?

1-[(1R)-4-[4-[(E)-1-(2-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexyl]-1,2,3,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-amine has a molecular weight of 445.74 g/mol, XLogP of 8.47, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-4-[4-[(E)-1-(2-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexyl]-1,2,3,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-amine is sourced from PubChem (CID 67951360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).