2-(3,3-dimethoxyazetidin-1-yl)cycloheptan-1-amine

C12H24N2O2 — CID 79677435

IUPAC2-(3,3-dimethoxyazetidin-1-yl)cycloheptan-1-amine
SMILESCOC1(OC)CN(C2CCCCCC2N)C1
InChIInChI=1S/C12H24N2O2/c1-15-12(16-2)8-14(9-12)11-7-5-3-4-6-10(11)13/h10-11H,3-9,13H2,1-2H3
InChIKeyULKYCBWHHQVTKS-UHFFFAOYSA-N
MW228.34 g/mol
LogP0.95
Rot. Bonds3

About 2-(3,3-dimethoxyazetidin-1-yl)cycloheptan-1-amine

2-(3,3-dimethoxyazetidin-1-yl)cycloheptan-1-amine (PubChem CID 79677435) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 2-(3,3-dimethoxyazetidin-1-yl)cycloheptan-1-amine.

Molecular Properties

Compound Name2-(3,3-dimethoxyazetidin-1-yl)cycloheptan-1-amine
PubChem CID79677435
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name2-(3,3-dimethoxyazetidin-1-yl)cycloheptan-1-amine
SMILESCOC1(OC)CN(C2CCCCCC2N)C1
InChIInChI=1S/C12H24N2O2/c1-15-12(16-2)8-14(9-12)11-7-5-3-4-6-10(11)13/h10-11H,3-9,13H2,1-2H3
InChIKeyULKYCBWHHQVTKS-UHFFFAOYSA-N
XLogP0.95
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethoxyazetidin-1-yl)cycloheptan-1-amine?
The IUPAC name of 2-(3,3-dimethoxyazetidin-1-yl)cycloheptan-1-amine (CID 79677435) is 2-(3,3-dimethoxyazetidin-1-yl)cycloheptan-1-amine.
What is the SMILES notation for 2-(3,3-dimethoxyazetidin-1-yl)cycloheptan-1-amine?
The canonical SMILES for 2-(3,3-dimethoxyazetidin-1-yl)cycloheptan-1-amine is COC1(OC)CN(C2CCCCCC2N)C1.
What is the InChIKey of 2-(3,3-dimethoxyazetidin-1-yl)cycloheptan-1-amine?
The InChIKey is ULKYCBWHHQVTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-15-12(16-2)8-14(9-12)11-7-5-3-4-6-10(11)13/h10-11H,3-9,13H2,1-2H3.
What are the key properties of 2-(3,3-dimethoxyazetidin-1-yl)cycloheptan-1-amine?
2-(3,3-dimethoxyazetidin-1-yl)cycloheptan-1-amine has a molecular weight of 228.34 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethoxyazetidin-1-yl)cycloheptan-1-amine is sourced from PubChem (CID 79677435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).