4-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propylamino]propyl]-2,3-dihydro-1,4-benzoxazin-7-amine

C₁₉H₃₃N₄O+ — CID 121428305

About 4-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propylamino]propyl]-2,3-dihydro-1,4-benzoxazin-7-amine

4-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propylamino]propyl]-2,3-dihydro-1,4-benzoxazin-7-amine (PubChem CID 121428305) has the molecular formula C₁₉H₃₃N₄O+ and a molecular weight of 333.50 g/mol. Its IUPAC name is 4-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propylamino]propyl]-2,3-dihydro-1,4-benzoxazin-7-amine.

Molecular Properties

• Compound Name: 4-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propylamino]propyl]-2,3-dihydro-1,4-benzoxazin-7-amine
• PubChem CID: 121428305
• Molecular Formula: C₁₉H₃₃N₄O+
• Molecular Weight: 333.50 g/mol
• Exact Mass: 333.26
• IUPAC Name: 4-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propylamino]propyl]-2,3-dihydro-1,4-benzoxazin-7-amine
• SMILES: C[N+]1(CCCNCCCN2CCOc3cc(N)ccc32)CCCC1
• InChI: InChI=1S/C19H33N4O/c1-23(12-2-3-13-23)14-5-9-21-8-4-10-22-11-15-24-19-16-17(20)6-7-18(19)22/h6-7,16,21H,2-5,8-15,20H2,1H3/q+1
• InChIKey: BOUQYHFVBOSREL-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 50.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.50
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propylamino]propyl]-2,3-dihydro-1,4-benzoxazin-7-amine?

The IUPAC name of 4-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propylamino]propyl]-2,3-dihydro-1,4-benzoxazin-7-amine (CID 121428305) is 4-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propylamino]propyl]-2,3-dihydro-1,4-benzoxazin-7-amine.

What is the SMILES notation for 4-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propylamino]propyl]-2,3-dihydro-1,4-benzoxazin-7-amine?

The canonical SMILES for 4-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propylamino]propyl]-2,3-dihydro-1,4-benzoxazin-7-amine is C[N+]1(CCCNCCCN2CCOc3cc(N)ccc32)CCCC1.

What is the InChIKey of 4-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propylamino]propyl]-2,3-dihydro-1,4-benzoxazin-7-amine?

The InChIKey is BOUQYHFVBOSREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N4O/c1-23(12-2-3-13-23)14-5-9-21-8-4-10-22-11-15-24-19-16-17(20)6-7-18(19)22/h6-7,16,21H,2-5,8-15,20H2,1H3/q+1.

What are the key properties of 4-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propylamino]propyl]-2,3-dihydro-1,4-benzoxazin-7-amine?

4-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propylamino]propyl]-2,3-dihydro-1,4-benzoxazin-7-amine has a molecular weight of 333.50 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propylamino]propyl]-2,3-dihydro-1,4-benzoxazin-7-amine is sourced from PubChem (CID 121428305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121428305 — identifiers, structure, computed properties (public domain)

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