2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol

C₁₂H₂₇N₃O — CID 43253174

About 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol

2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol (PubChem CID 43253174) has the molecular formula C₁₂H₂₇N₃O and a molecular weight of 229.37 g/mol. Its IUPAC name is 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol
• PubChem CID: 43253174
• Molecular Formula: C₁₂H₂₇N₃O
• Molecular Weight: 229.37 g/mol
• Exact Mass: 229.22
• IUPAC Name: 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol
• SMILES: NCCCCCN1CCCN(CCO)CC1
• InChI: InChI=1S/C12H27N3O/c13-5-2-1-3-6-14-7-4-8-15(10-9-14)11-12-16/h16H,1-13H2
• InChIKey: DPFYODQKLSOPBL-UHFFFAOYSA-N
• XLogP: 0.12
• TPSA: 52.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	229.37
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol?

The IUPAC name of 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol (CID 43253174) is 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol.

What is the SMILES notation for 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol?

The canonical SMILES for 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol is NCCCCCN1CCCN(CCO)CC1.

What is the InChIKey of 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol?

The InChIKey is DPFYODQKLSOPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c13-5-2-1-3-6-14-7-4-8-15(10-9-14)11-12-16/h16H,1-13H2.

What are the key properties of 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol?

2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol has a molecular weight of 229.37 g/mol, XLogP of 0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 43253174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 43253174 — identifiers, structure, computed properties (public domain)

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