N-pent-1-yn-3-yl-4-phenylcyclohexan-1-amine

C₁₇H₂₃N — CID 106224805

About N-pent-1-yn-3-yl-4-phenylcyclohexan-1-amine

N-pent-1-yn-3-yl-4-phenylcyclohexan-1-amine (PubChem CID 106224805) has the molecular formula C₁₇H₂₃N and a molecular weight of 241.38 g/mol. Its IUPAC name is N-pent-1-yn-3-yl-4-phenylcyclohexan-1-amine.

Molecular Properties

• Compound Name: N-pent-1-yn-3-yl-4-phenylcyclohexan-1-amine
• PubChem CID: 106224805
• Molecular Formula: C₁₇H₂₃N
• Molecular Weight: 241.38 g/mol
• Exact Mass: 241.18
• IUPAC Name: N-pent-1-yn-3-yl-4-phenylcyclohexan-1-amine
• SMILES: C#CC(CC)NC1CCC(c2ccccc2)CC1
• InChI: InChI=1S/C17H23N/c1-3-16(4-2)18-17-12-10-15(11-13-17)14-8-6-5-7-9-14/h1,5-9,15-18H,4,10-13H2,2H3
• InChIKey: QUGWVDZFRVNKCZ-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	241.38
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-pent-1-yn-3-yl-4-phenylcyclohexan-1-amine?

The IUPAC name of N-pent-1-yn-3-yl-4-phenylcyclohexan-1-amine (CID 106224805) is N-pent-1-yn-3-yl-4-phenylcyclohexan-1-amine.

What is the SMILES notation for N-pent-1-yn-3-yl-4-phenylcyclohexan-1-amine?

The canonical SMILES for N-pent-1-yn-3-yl-4-phenylcyclohexan-1-amine is C#CC(CC)NC1CCC(c2ccccc2)CC1.

What is the InChIKey of N-pent-1-yn-3-yl-4-phenylcyclohexan-1-amine?

The InChIKey is QUGWVDZFRVNKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N/c1-3-16(4-2)18-17-12-10-15(11-13-17)14-8-6-5-7-9-14/h1,5-9,15-18H,4,10-13H2,2H3.

What are the key properties of N-pent-1-yn-3-yl-4-phenylcyclohexan-1-amine?

N-pent-1-yn-3-yl-4-phenylcyclohexan-1-amine has a molecular weight of 241.38 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-pent-1-yn-3-yl-4-phenylcyclohexan-1-amine is sourced from PubChem (CID 106224805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106224805 — identifiers, structure, computed properties (public domain)

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