[2-(azetidin-3-yl)-3-methyliminoprop-1-enyl]-methyl-methylideneazanium

C9H16N3+ — CID 90770131

IUPAC[2-(azetidin-3-yl)-3-methyliminoprop-1-enyl]-methyl-methylideneazanium
SMILESC=[N+](C)C=C(/C=N/C)C1CNC1
InChIInChI=1S/C9H16N3/c1-10-4-9(7-12(2)3)8-5-11-6-8/h4,7-8,11H,2,5-6H2,1,3H3/q+1/b9-7?,10-4+
InChIKeyFWDCJRKTGQUSGM-MUNDUSLESA-N
MW166.25 g/mol
LogP0.13
Rot. Bonds3

About [2-(azetidin-3-yl)-3-methyliminoprop-1-enyl]-methyl-methylideneazanium

[2-(azetidin-3-yl)-3-methyliminoprop-1-enyl]-methyl-methylideneazanium (PubChem CID 90770131) has the molecular formula C9H16N3+ and a molecular weight of 166.25 g/mol. Its IUPAC name is [2-(azetidin-3-yl)-3-methyliminoprop-1-enyl]-methyl-methylideneazanium.

Molecular Properties

Compound Name[2-(azetidin-3-yl)-3-methyliminoprop-1-enyl]-methyl-methylideneazanium
PubChem CID90770131
Molecular FormulaC9H16N3+
Molecular Weight166.25 g/mol
Exact Mass166.13
IUPAC Name[2-(azetidin-3-yl)-3-methyliminoprop-1-enyl]-methyl-methylideneazanium
SMILESC=[N+](C)C=C(/C=N/C)C1CNC1
InChIInChI=1S/C9H16N3/c1-10-4-9(7-12(2)3)8-5-11-6-8/h4,7-8,11H,2,5-6H2,1,3H3/q+1/b9-7?,10-4+
InChIKeyFWDCJRKTGQUSGM-MUNDUSLESA-N
XLogP0.13
TPSA27.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(azetidin-3-yl)-N-(3-methylpent-2-en-2-yl)prop-2-en-1-imine
CID 123170118
(Z)-N,3-dimethyl-2-(methyliminomethyl)but-1-en-1-amine
CID 142329757
(Z)-4-(3-methylazetidin-1-yl)-2-(methyliminomethyl)but-1-en-1-amine
CID 154966910
2-(ethyliminomethyl)-N'-[(Z)-3-imino-2-methylprop-1-enyl]but-1-ene-1,4-diamine
CID 176537501
[(Z)-2-methanimidoyl-3-methyl-4-[methyl(propyl)amino]but-1-enyl]-(1-methylazetidin-3-yl)azanium
CID 176675648
(E)-N,3-dimethyl-2-(methyliminomethyl)but-1-en-1-amine
CID 21720184
N,3-dimethyl-2-(methyliminomethyl)but-1-en-1-amine
CID 73829194
N',3-dimethyl-2-[(1-methylazetidin-3-yl)iminomethyl]-N'-propylbut-1-ene-1,4-diamine
CID 176675649

Frequently Asked Questions

What is the IUPAC name of [2-(azetidin-3-yl)-3-methyliminoprop-1-enyl]-methyl-methylideneazanium?
The IUPAC name of [2-(azetidin-3-yl)-3-methyliminoprop-1-enyl]-methyl-methylideneazanium (CID 90770131) is [2-(azetidin-3-yl)-3-methyliminoprop-1-enyl]-methyl-methylideneazanium.
What is the SMILES notation for [2-(azetidin-3-yl)-3-methyliminoprop-1-enyl]-methyl-methylideneazanium?
The canonical SMILES for [2-(azetidin-3-yl)-3-methyliminoprop-1-enyl]-methyl-methylideneazanium is C=[N+](C)C=C(/C=N/C)C1CNC1.
What is the InChIKey of [2-(azetidin-3-yl)-3-methyliminoprop-1-enyl]-methyl-methylideneazanium?
The InChIKey is FWDCJRKTGQUSGM-MUNDUSLESA-N. The full InChI is InChI=1S/C9H16N3/c1-10-4-9(7-12(2)3)8-5-11-6-8/h4,7-8,11H,2,5-6H2,1,3H3/q+1/b9-7?,10-4+.
What are the key properties of [2-(azetidin-3-yl)-3-methyliminoprop-1-enyl]-methyl-methylideneazanium?
[2-(azetidin-3-yl)-3-methyliminoprop-1-enyl]-methyl-methylideneazanium has a molecular weight of 166.25 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azetidin-3-yl)-3-methyliminoprop-1-enyl]-methyl-methylideneazanium is sourced from PubChem (CID 90770131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).