ethane;N-[(1Z)-1-(3-methylazetidin-1-yl)buta-1,3-dienyl]methanimine

C11H20N2 — CID 176699006

IUPACethane;N-[(1Z)-1-(3-methylazetidin-1-yl)buta-1,3-dienyl]methanimine
SMILESC=C/C=C(\N=C)N1CC(C)C1.CC
InChIInChI=1S/C9H14N2.C2H6/c1-4-5-9(10-3)11-6-8(2)7-11;1-2/h4-5,8H,1,3,6-7H2,2H3;1-2H3/b9-5+;
InChIKeyVSXZHKGRRACVHV-SZKNIZGXSA-N
MW180.29 g/mol
LogP2.69
Rot. Bonds3

About ethane;N-[(1Z)-1-(3-methylazetidin-1-yl)buta-1,3-dienyl]methanimine

ethane;N-[(1Z)-1-(3-methylazetidin-1-yl)buta-1,3-dienyl]methanimine (PubChem CID 176699006) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is ethane;N-[(1Z)-1-(3-methylazetidin-1-yl)buta-1,3-dienyl]methanimine.

Molecular Properties

Compound Nameethane;N-[(1Z)-1-(3-methylazetidin-1-yl)buta-1,3-dienyl]methanimine
PubChem CID176699006
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Nameethane;N-[(1Z)-1-(3-methylazetidin-1-yl)buta-1,3-dienyl]methanimine
SMILESC=C/C=C(\N=C)N1CC(C)C1.CC
InChIInChI=1S/C9H14N2.C2H6/c1-4-5-9(10-3)11-6-8(2)7-11;1-2/h4-5,8H,1,3,6-7H2,2H3;1-2H3/b9-5+;
InChIKeyVSXZHKGRRACVHV-SZKNIZGXSA-N
XLogP2.69
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1Z)-1-(azetidin-1-yl)-3-methylbuta-1,3-dienyl]methanimine
CID 143922386
N-[(1Z)-1-(azetidin-1-yl)buta-1,3-dienyl]methanimine
CID 144753250
N-[(1Z,3Z)-1-(azetidin-1-yl)penta-1,3-dienyl]methanimine
CID 162385871
N-[(1Z)-1-(3-methylazetidin-1-yl)buta-1,3-dienyl]methanimine
CID 176699007

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(1Z)-1-(3-methylazetidin-1-yl)buta-1,3-dienyl]methanimine?
The IUPAC name of ethane;N-[(1Z)-1-(3-methylazetidin-1-yl)buta-1,3-dienyl]methanimine (CID 176699006) is ethane;N-[(1Z)-1-(3-methylazetidin-1-yl)buta-1,3-dienyl]methanimine.
What is the SMILES notation for ethane;N-[(1Z)-1-(3-methylazetidin-1-yl)buta-1,3-dienyl]methanimine?
The canonical SMILES for ethane;N-[(1Z)-1-(3-methylazetidin-1-yl)buta-1,3-dienyl]methanimine is C=C/C=C(\N=C)N1CC(C)C1.CC.
What is the InChIKey of ethane;N-[(1Z)-1-(3-methylazetidin-1-yl)buta-1,3-dienyl]methanimine?
The InChIKey is VSXZHKGRRACVHV-SZKNIZGXSA-N. The full InChI is InChI=1S/C9H14N2.C2H6/c1-4-5-9(10-3)11-6-8(2)7-11;1-2/h4-5,8H,1,3,6-7H2,2H3;1-2H3/b9-5+;.
What are the key properties of ethane;N-[(1Z)-1-(3-methylazetidin-1-yl)buta-1,3-dienyl]methanimine?
ethane;N-[(1Z)-1-(3-methylazetidin-1-yl)buta-1,3-dienyl]methanimine has a molecular weight of 180.29 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(1Z)-1-(3-methylazetidin-1-yl)buta-1,3-dienyl]methanimine is sourced from PubChem (CID 176699006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).