2-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile

C₁₂H₂₀N₂O — CID 106401934

About 2-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile

2-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile (PubChem CID 106401934) has the molecular formula C₁₂H₂₀N₂O and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile
• PubChem CID: 106401934
• Molecular Formula: C₁₂H₂₀N₂O
• Molecular Weight: 208.30 g/mol
• Exact Mass: 208.16
• IUPAC Name: 2-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile
• SMILES: C=CCCOCCNCC1(CC#N)CC1
• InChI: InChI=1S/C12H20N2O/c1-2-3-9-15-10-8-14-11-12(4-5-12)6-7-13/h2,14H,1,3-6,8-11H2
• InChIKey: NWXDCCMMBGMPIB-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 45.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	208.30
LogP ≤ 5	1.86
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-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile?

The IUPAC name of 2-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile (CID 106401934) is 2-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile.

What is the SMILES notation for 2-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile?

The canonical SMILES for 2-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile is C=CCCOCCNCC1(CC#N)CC1.

What is the InChIKey of 2-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile?

The InChIKey is NWXDCCMMBGMPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-2-3-9-15-10-8-14-11-12(4-5-12)6-7-13/h2,14H,1,3-6,8-11H2.

What are the key properties of 2-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile?

2-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile has a molecular weight of 208.30 g/mol, XLogP of 1.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2-but-3-enoxyethylamino)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 106401934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106401934 — identifiers, structure, computed properties (public domain)

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