4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine

C₁₆H₂₆N₄O — CID 118888984

About 4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine

4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine (PubChem CID 118888984) has the molecular formula C₁₆H₂₆N₄O and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine.

Molecular Properties

• Compound Name: 4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
• PubChem CID: 118888984
• Molecular Formula: C₁₆H₂₆N₄O
• Molecular Weight: 290.41 g/mol
• Exact Mass: 290.21
• IUPAC Name: 4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
• SMILES: Nc1ccc2c(c1)OCCN2CCNCCN1CCCC1
• InChI: InChI=1S/C16H26N4O/c17-14-3-4-15-16(13-14)21-12-11-20(15)10-6-18-5-9-19-7-1-2-8-19/h3-4,13,18H,1-2,5-12,17H2
• InChIKey: XWQSUPAURWYSRI-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 53.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	290.41
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine?

The IUPAC name of 4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine (CID 118888984) is 4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine.

What is the SMILES notation for 4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine?

The canonical SMILES for 4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine is Nc1ccc2c(c1)OCCN2CCNCCN1CCCC1.

What is the InChIKey of 4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine?

The InChIKey is XWQSUPAURWYSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c17-14-3-4-15-16(13-14)21-12-11-20(15)10-6-18-5-9-19-7-1-2-8-19/h3-4,13,18H,1-2,5-12,17H2.

What are the key properties of 4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine?

4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine has a molecular weight of 290.41 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine is sourced from PubChem (CID 118888984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118888984 — identifiers, structure, computed properties (public domain)

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