2-[(3-methoxy-3-methylbutoxy)methyl]prop-2-en-1-amine

C₁₀H₂₁NO₂ — CID 106666328

About 2-[(3-methoxy-3-methylbutoxy)methyl]prop-2-en-1-amine

2-[(3-methoxy-3-methylbutoxy)methyl]prop-2-en-1-amine (PubChem CID 106666328) has the molecular formula C₁₀H₂₁NO₂ and a molecular weight of 187.28 g/mol. Its IUPAC name is 2-[(3-methoxy-3-methylbutoxy)methyl]prop-2-en-1-amine.

Molecular Properties

• Compound Name: 2-[(3-methoxy-3-methylbutoxy)methyl]prop-2-en-1-amine
• PubChem CID: 106666328
• Molecular Formula: C₁₀H₂₁NO₂
• Molecular Weight: 187.28 g/mol
• Exact Mass: 187.16
• IUPAC Name: 2-[(3-methoxy-3-methylbutoxy)methyl]prop-2-en-1-amine
• SMILES: C=C(CN)COCCC(C)(C)OC
• InChI: InChI=1S/C10H21NO2/c1-9(7-11)8-13-6-5-10(2,3)12-4/h1,5-8,11H2,2-4H3
• InChIKey: LEWWKMJYCZKPMH-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 44.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	187.28
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 2-[(3-methoxy-3-methylbutoxy)methyl]prop-2-en-1-amine?

The IUPAC name of 2-[(3-methoxy-3-methylbutoxy)methyl]prop-2-en-1-amine (CID 106666328) is 2-[(3-methoxy-3-methylbutoxy)methyl]prop-2-en-1-amine.

What is the SMILES notation for 2-[(3-methoxy-3-methylbutoxy)methyl]prop-2-en-1-amine?

The canonical SMILES for 2-[(3-methoxy-3-methylbutoxy)methyl]prop-2-en-1-amine is C=C(CN)COCCC(C)(C)OC.

What is the InChIKey of 2-[(3-methoxy-3-methylbutoxy)methyl]prop-2-en-1-amine?

The InChIKey is LEWWKMJYCZKPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-9(7-11)8-13-6-5-10(2,3)12-4/h1,5-8,11H2,2-4H3.

What are the key properties of 2-[(3-methoxy-3-methylbutoxy)methyl]prop-2-en-1-amine?

2-[(3-methoxy-3-methylbutoxy)methyl]prop-2-en-1-amine has a molecular weight of 187.28 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-methoxy-3-methylbutoxy)methyl]prop-2-en-1-amine is sourced from PubChem (CID 106666328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106666328 — identifiers, structure, computed properties (public domain)

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