4-(3,3-dimethoxyazetidin-1-yl)butan-2-amine

C9H20N2O2 — CID 79678259

IUPAC4-(3,3-dimethoxyazetidin-1-yl)butan-2-amine
SMILESCOC1(OC)CN(CCC(C)N)C1
InChIInChI=1S/C9H20N2O2/c1-8(10)4-5-11-6-9(7-11,12-2)13-3/h8H,4-7,10H2,1-3H3
InChIKeyMYXAMOUZUMTTJE-UHFFFAOYSA-N
MW188.27 g/mol
LogP0.03
Rot. Bonds5

About 4-(3,3-dimethoxyazetidin-1-yl)butan-2-amine

4-(3,3-dimethoxyazetidin-1-yl)butan-2-amine (PubChem CID 79678259) has the molecular formula C9H20N2O2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 4-(3,3-dimethoxyazetidin-1-yl)butan-2-amine.

Molecular Properties

Compound Name4-(3,3-dimethoxyazetidin-1-yl)butan-2-amine
PubChem CID79678259
Molecular FormulaC9H20N2O2
Molecular Weight188.27 g/mol
Exact Mass188.15
IUPAC Name4-(3,3-dimethoxyazetidin-1-yl)butan-2-amine
SMILESCOC1(OC)CN(CCC(C)N)C1
InChIInChI=1S/C9H20N2O2/c1-8(10)4-5-11-6-9(7-11,12-2)13-3/h8H,4-7,10H2,1-3H3
InChIKeyMYXAMOUZUMTTJE-UHFFFAOYSA-N
XLogP0.03
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.03
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 4-(3,3-dimethoxyazetidin-1-yl)butan-2-amine?
The IUPAC name of 4-(3,3-dimethoxyazetidin-1-yl)butan-2-amine (CID 79678259) is 4-(3,3-dimethoxyazetidin-1-yl)butan-2-amine.
What is the SMILES notation for 4-(3,3-dimethoxyazetidin-1-yl)butan-2-amine?
The canonical SMILES for 4-(3,3-dimethoxyazetidin-1-yl)butan-2-amine is COC1(OC)CN(CCC(C)N)C1.
What is the InChIKey of 4-(3,3-dimethoxyazetidin-1-yl)butan-2-amine?
The InChIKey is MYXAMOUZUMTTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2/c1-8(10)4-5-11-6-9(7-11,12-2)13-3/h8H,4-7,10H2,1-3H3.
What are the key properties of 4-(3,3-dimethoxyazetidin-1-yl)butan-2-amine?
4-(3,3-dimethoxyazetidin-1-yl)butan-2-amine has a molecular weight of 188.27 g/mol, XLogP of 0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethoxyazetidin-1-yl)butan-2-amine is sourced from PubChem (CID 79678259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).