N-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine

C₁₇H₂₅NOS — CID 116506328

About N-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine

N-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine (PubChem CID 116506328) has the molecular formula C₁₇H₂₅NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is N-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine.

Molecular Properties

• Compound Name: N-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine
• PubChem CID: 116506328
• Molecular Formula: C₁₇H₂₅NOS
• Molecular Weight: 291.46 g/mol
• Exact Mass: 291.17
• IUPAC Name: N-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine
• SMILES: CCNC(c1ccc(C2CCC2)cc1)C1CSCCO1
• InChI: InChI=1S/C17H25NOS/c1-2-18-17(16-12-20-11-10-19-16)15-8-6-14(7-9-15)13-4-3-5-13/h6-9,13,16-18H,2-5,10-12H2,1H3
• InChIKey: MPGYHGUSZGRSBX-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	291.46
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine?

The IUPAC name of N-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine (CID 116506328) is N-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine.

What is the SMILES notation for N-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine?

The canonical SMILES for N-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine is CCNC(c1ccc(C2CCC2)cc1)C1CSCCO1.

What is the InChIKey of N-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine?

The InChIKey is MPGYHGUSZGRSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-2-18-17(16-12-20-11-10-19-16)15-8-6-14(7-9-15)13-4-3-5-13/h6-9,13,16-18H,2-5,10-12H2,1H3.

What are the key properties of N-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine?

N-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine has a molecular weight of 291.46 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-cyclobutylphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine is sourced from PubChem (CID 116506328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 116506328 — identifiers, structure, computed properties (public domain)

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