N-methylpropan-2-imine;propan-2-yl acetate

C₉H₁₉NO₂ — CID 91201865

About N-methylpropan-2-imine;propan-2-yl acetate

N-methylpropan-2-imine;propan-2-yl acetate (PubChem CID 91201865) has the molecular formula C₉H₁₉NO₂ and a molecular weight of 173.26 g/mol. Its IUPAC name is N-methylpropan-2-imine;propan-2-yl acetate.

Molecular Properties

• Compound Name: N-methylpropan-2-imine;propan-2-yl acetate
• PubChem CID: 91201865
• Molecular Formula: C₉H₁₉NO₂
• Molecular Weight: 173.26 g/mol
• Exact Mass: 173.14
• IUPAC Name: N-methylpropan-2-imine;propan-2-yl acetate
• SMILES: CC(=O)OC(C)C.CN=C(C)C
• InChI: InChI=1S/C5H10O2.C4H9N/c1-4(2)7-5(3)6;1-4(2)5-3/h4H,1-3H3;1-3H3
• InChIKey: YKEASPBSMCSNMB-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 38.66 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	173.26
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methylpropan-2-imine;propan-2-yl acetate?

The IUPAC name of N-methylpropan-2-imine;propan-2-yl acetate (CID 91201865) is N-methylpropan-2-imine;propan-2-yl acetate.

What is the SMILES notation for N-methylpropan-2-imine;propan-2-yl acetate?

The canonical SMILES for N-methylpropan-2-imine;propan-2-yl acetate is CC(=O)OC(C)C.CN=C(C)C.

What is the InChIKey of N-methylpropan-2-imine;propan-2-yl acetate?

The InChIKey is YKEASPBSMCSNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.C4H9N/c1-4(2)7-5(3)6;1-4(2)5-3/h4H,1-3H3;1-3H3.

What are the key properties of N-methylpropan-2-imine;propan-2-yl acetate?

N-methylpropan-2-imine;propan-2-yl acetate has a molecular weight of 173.26 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-methylpropan-2-imine;propan-2-yl acetate is sourced from PubChem (CID 91201865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91201865 — identifiers, structure, computed properties (public domain)

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