N-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine

C₁₇H₂₇NO — CID 115464424

About N-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine

N-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine (PubChem CID 115464424) has the molecular formula C₁₇H₂₇NO and a molecular weight of 261.41 g/mol. Its IUPAC name is N-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine.

Molecular Properties

• Compound Name: N-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine
• PubChem CID: 115464424
• Molecular Formula: C₁₇H₂₇NO
• Molecular Weight: 261.41 g/mol
• Exact Mass: 261.21
• IUPAC Name: N-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine
• SMILES: C/C=C/COCc1ccccc1CCNC(C)(C)C
• InChI: InChI=1S/C17H27NO/c1-5-6-13-19-14-16-10-8-7-9-15(16)11-12-18-17(2,3)4/h5-10,18H,11-14H2,1-4H3/b6-5+
• InChIKey: OXFPPKUHPMUEGQ-AATRIKPKSA-N
• XLogP: 3.71
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	261.41
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine?

The IUPAC name of N-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine (CID 115464424) is N-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine.

What is the SMILES notation for N-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine?

The canonical SMILES for N-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine is C/C=C/COCc1ccccc1CCNC(C)(C)C.

What is the InChIKey of N-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine?

The InChIKey is OXFPPKUHPMUEGQ-AATRIKPKSA-N. The full InChI is InChI=1S/C17H27NO/c1-5-6-13-19-14-16-10-8-7-9-15(16)11-12-18-17(2,3)4/h5-10,18H,11-14H2,1-4H3/b6-5+.

What are the key properties of N-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine?

N-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine has a molecular weight of 261.41 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[(E)-but-2-enoxy]methyl]phenyl]ethyl]-2-methylpropan-2-amine is sourced from PubChem (CID 115464424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 115464424 — identifiers, structure, computed properties (public domain)

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