1-methyl-2-prop-2-enylpiperidine-3,4-diimine

C9H15N3 — CID 145255895

IUPAC1-methyl-2-prop-2-enylpiperidine-3,4-diimine
SMILES[H]/N=C1C(=N\[H])\CCN(C)C\1CC=C
InChIInChI=1S/C9H15N3/c1-3-4-8-9(11)7(10)5-6-12(8)2/h3,8,10-11H,1,4-6H2,2H3/b10-7+,11-9+
InChIKeyKGZDIWLCZNOHDF-PPZOTWNKSA-N
MW165.24 g/mol
LogP1.31
Rot. Bonds2

About 1-methyl-2-prop-2-enylpiperidine-3,4-diimine

1-methyl-2-prop-2-enylpiperidine-3,4-diimine (PubChem CID 145255895) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is 1-methyl-2-prop-2-enylpiperidine-3,4-diimine.

Molecular Properties

Compound Name1-methyl-2-prop-2-enylpiperidine-3,4-diimine
PubChem CID145255895
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name1-methyl-2-prop-2-enylpiperidine-3,4-diimine
SMILES[H]/N=C1C(=N\[H])\CCN(C)C\1CC=C
InChIInChI=1S/C9H15N3/c1-3-4-8-9(11)7(10)5-6-12(8)2/h3,8,10-11H,1,4-6H2,2H3/b10-7+,11-9+
InChIKeyKGZDIWLCZNOHDF-PPZOTWNKSA-N
XLogP1.31
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-prop-2-enylpiperidine-3,4-diimine?
The IUPAC name of 1-methyl-2-prop-2-enylpiperidine-3,4-diimine (CID 145255895) is 1-methyl-2-prop-2-enylpiperidine-3,4-diimine.
What is the SMILES notation for 1-methyl-2-prop-2-enylpiperidine-3,4-diimine?
The canonical SMILES for 1-methyl-2-prop-2-enylpiperidine-3,4-diimine is [H]/N=C1C(=N\[H])\CCN(C)C\1CC=C.
What is the InChIKey of 1-methyl-2-prop-2-enylpiperidine-3,4-diimine?
The InChIKey is KGZDIWLCZNOHDF-PPZOTWNKSA-N. The full InChI is InChI=1S/C9H15N3/c1-3-4-8-9(11)7(10)5-6-12(8)2/h3,8,10-11H,1,4-6H2,2H3/b10-7+,11-9+.
What are the key properties of 1-methyl-2-prop-2-enylpiperidine-3,4-diimine?
1-methyl-2-prop-2-enylpiperidine-3,4-diimine has a molecular weight of 165.24 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-prop-2-enylpiperidine-3,4-diimine is sourced from PubChem (CID 145255895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).