1-(3,4-dimethoxy-1-azacyclooct-5-yn-1-yl)ethanimine

C11H18N2O2 — CID 144657332

IUPAC1-(3,4-dimethoxy-1-azacyclooct-5-yn-1-yl)ethanimine
SMILES[H]/N=C(\C)N1CCC#CC(OC)C(OC)C1
InChIInChI=1S/C11H18N2O2/c1-9(12)13-7-5-4-6-10(14-2)11(8-13)15-3/h10-12H,5,7-8H2,1-3H3/b12-9+
InChIKeyGHCHQBTUDVXUCI-FMIVXFBMSA-N
MW210.28 g/mol
LogP0.72
Rot. Bonds2

About 1-(3,4-dimethoxy-1-azacyclooct-5-yn-1-yl)ethanimine

1-(3,4-dimethoxy-1-azacyclooct-5-yn-1-yl)ethanimine (PubChem CID 144657332) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 1-(3,4-dimethoxy-1-azacyclooct-5-yn-1-yl)ethanimine.

Molecular Properties

Compound Name1-(3,4-dimethoxy-1-azacyclooct-5-yn-1-yl)ethanimine
PubChem CID144657332
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name1-(3,4-dimethoxy-1-azacyclooct-5-yn-1-yl)ethanimine
SMILES[H]/N=C(\C)N1CCC#CC(OC)C(OC)C1
InChIInChI=1S/C11H18N2O2/c1-9(12)13-7-5-4-6-10(14-2)11(8-13)15-3/h10-12H,5,7-8H2,1-3H3/b12-9+
InChIKeyGHCHQBTUDVXUCI-FMIVXFBMSA-N
XLogP0.72
TPSA45.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-Dimethoxypyrrolidin-1-yl)ethanimine
CID 103540486
1-(3,4-Dimethoxypyrrolidin-1-yl)propan-1-imine
CID 103540488
1-(3,4-Dimethoxypyrrolidin-1-yl)butan-1-imine
CID 103540489
1-(2,3-Dimethoxypropyl)pyrrolidin-2-imine
CID 105699941

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxy-1-azacyclooct-5-yn-1-yl)ethanimine?
The IUPAC name of 1-(3,4-dimethoxy-1-azacyclooct-5-yn-1-yl)ethanimine (CID 144657332) is 1-(3,4-dimethoxy-1-azacyclooct-5-yn-1-yl)ethanimine.
What is the SMILES notation for 1-(3,4-dimethoxy-1-azacyclooct-5-yn-1-yl)ethanimine?
The canonical SMILES for 1-(3,4-dimethoxy-1-azacyclooct-5-yn-1-yl)ethanimine is [H]/N=C(\C)N1CCC#CC(OC)C(OC)C1.
What is the InChIKey of 1-(3,4-dimethoxy-1-azacyclooct-5-yn-1-yl)ethanimine?
The InChIKey is GHCHQBTUDVXUCI-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-9(12)13-7-5-4-6-10(14-2)11(8-13)15-3/h10-12H,5,7-8H2,1-3H3/b12-9+.
What are the key properties of 1-(3,4-dimethoxy-1-azacyclooct-5-yn-1-yl)ethanimine?
1-(3,4-dimethoxy-1-azacyclooct-5-yn-1-yl)ethanimine has a molecular weight of 210.28 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxy-1-azacyclooct-5-yn-1-yl)ethanimine is sourced from PubChem (CID 144657332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).