N-[(1-pentoxycycloheptyl)methyl]propan-1-amine

C₁₆H₃₃NO — CID 55192110

About N-[(1-pentoxycycloheptyl)methyl]propan-1-amine

N-[(1-pentoxycycloheptyl)methyl]propan-1-amine (PubChem CID 55192110) has the molecular formula C₁₆H₃₃NO and a molecular weight of 255.45 g/mol. Its IUPAC name is N-[(1-pentoxycycloheptyl)methyl]propan-1-amine.

Molecular Properties

• Compound Name: N-[(1-pentoxycycloheptyl)methyl]propan-1-amine
• PubChem CID: 55192110
• Molecular Formula: C₁₆H₃₃NO
• Molecular Weight: 255.45 g/mol
• Exact Mass: 255.26
• IUPAC Name: N-[(1-pentoxycycloheptyl)methyl]propan-1-amine
• SMILES: CCCCCOC1(CNCCC)CCCCCC1
• InChI: InChI=1S/C16H33NO/c1-3-5-10-14-18-16(15-17-13-4-2)11-8-6-7-9-12-16/h17H,3-15H2,1-2H3
• InChIKey: AYNQEQKWRYKMNZ-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	255.45
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1-pentoxycycloheptyl)methyl]propan-1-amine?

The IUPAC name of N-[(1-pentoxycycloheptyl)methyl]propan-1-amine (CID 55192110) is N-[(1-pentoxycycloheptyl)methyl]propan-1-amine.

What is the SMILES notation for N-[(1-pentoxycycloheptyl)methyl]propan-1-amine?

The canonical SMILES for N-[(1-pentoxycycloheptyl)methyl]propan-1-amine is CCCCCOC1(CNCCC)CCCCCC1.

What is the InChIKey of N-[(1-pentoxycycloheptyl)methyl]propan-1-amine?

The InChIKey is AYNQEQKWRYKMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO/c1-3-5-10-14-18-16(15-17-13-4-2)11-8-6-7-9-12-16/h17H,3-15H2,1-2H3.

What are the key properties of N-[(1-pentoxycycloheptyl)methyl]propan-1-amine?

N-[(1-pentoxycycloheptyl)methyl]propan-1-amine has a molecular weight of 255.45 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-pentoxycycloheptyl)methyl]propan-1-amine is sourced from PubChem (CID 55192110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 55192110 — identifiers, structure, computed properties (public domain)

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