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

C10H18N2 — CID 170634950

IUPAC(E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine
SMILES[H]/N=C/C=C(\C)C1CCN(C)CC1
InChIInChI=1S/C10H18N2/c1-9(3-6-11)10-4-7-12(2)8-5-10/h3,6,10-11H,4-5,7-8H2,1-2H3/b9-3+,11-6+
InChIKeyBFFRWEUNFXMELK-XNYWHNRVSA-N
MW166.27 g/mol
LogP1.92
Rot. Bonds2

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

(E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine (PubChem CID 170634950) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is (E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine.

Molecular Properties

Compound Name(E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine
PubChem CID170634950
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name(E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine
SMILES[H]/N=C/C=C(\C)C1CCN(C)CC1
InChIInChI=1S/C10H18N2/c1-9(3-6-11)10-4-7-12(2)8-5-10/h3,6,10-11H,4-5,7-8H2,1-2H3/b9-3+,11-6+
InChIKeyBFFRWEUNFXMELK-XNYWHNRVSA-N
XLogP1.92
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 51.92
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 (E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine?
The IUPAC name of (E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine (CID 170634950) is (E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine.
What is the SMILES notation for (E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine?
The canonical SMILES for (E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine is [H]/N=C/C=C(\C)C1CCN(C)CC1.
What is the InChIKey of (E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine?
The InChIKey is BFFRWEUNFXMELK-XNYWHNRVSA-N. The full InChI is InChI=1S/C10H18N2/c1-9(3-6-11)10-4-7-12(2)8-5-10/h3,6,10-11H,4-5,7-8H2,1-2H3/b9-3+,11-6+.
What are the key properties of (E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine?
(E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine has a molecular weight of 166.27 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine is sourced from PubChem (CID 170634950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).