ethane;(E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine

C12H24N2 — CID 170634949

IUPACethane;(E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine
SMILESCC.[H]/N=C/C=C(\C)C1CCN(C)CC1
InChIInChI=1S/C10H18N2.C2H6/c1-9(3-6-11)10-4-7-12(2)8-5-10;1-2/h3,6,10-11H,4-5,7-8H2,1-2H3;1-2H3/b9-3+,11-6+;
InChIKeyPIXLNQRAJKEVOU-JWSZLVFPSA-N
MW196.34 g/mol
LogP2.95
Rot. Bonds2

About ethane;(E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine

ethane;(E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine (PubChem CID 170634949) has the molecular formula C12H24N2 and a molecular weight of 196.34 g/mol. Its IUPAC name is ethane;(E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine.

Molecular Properties

Compound Nameethane;(E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine
PubChem CID170634949
Molecular FormulaC12H24N2
Molecular Weight196.34 g/mol
Exact Mass196.19
IUPAC Nameethane;(E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine
SMILESCC.[H]/N=C/C=C(\C)C1CCN(C)CC1
InChIInChI=1S/C10H18N2.C2H6/c1-9(3-6-11)10-4-7-12(2)8-5-10;1-2/h3,6,10-11H,4-5,7-8H2,1-2H3;1-2H3/b9-3+,11-6+;
InChIKeyPIXLNQRAJKEVOU-JWSZLVFPSA-N
XLogP2.95
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine?
The IUPAC name of ethane;(E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine (CID 170634949) is ethane;(E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine.
What is the SMILES notation for ethane;(E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine?
The canonical SMILES for ethane;(E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine is CC.[H]/N=C/C=C(\C)C1CCN(C)CC1.
What is the InChIKey of ethane;(E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine?
The InChIKey is PIXLNQRAJKEVOU-JWSZLVFPSA-N. The full InChI is InChI=1S/C10H18N2.C2H6/c1-9(3-6-11)10-4-7-12(2)8-5-10;1-2/h3,6,10-11H,4-5,7-8H2,1-2H3;1-2H3/b9-3+,11-6+;.
What are the key properties of ethane;(E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine?
ethane;(E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine has a molecular weight of 196.34 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine is sourced from PubChem (CID 170634949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).