2-methyl-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine

C9H17N3 — CID 156651444

IUPAC2-methyl-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine
SMILES[H]/N=C(\C(=C)C)N1CCN(C)CC1
InChIInChI=1S/C9H17N3/c1-8(2)9(10)12-6-4-11(3)5-7-12/h10H,1,4-7H2,2-3H3/b10-9+
InChIKeyJMHNIHKOZHXLAL-MDZDMXLPSA-N
MW167.26 g/mol
LogP0.79
Rot. Bonds1

About 2-methyl-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine

2-methyl-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine (PubChem CID 156651444) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 2-methyl-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine.

Molecular Properties

Compound Name2-methyl-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine
PubChem CID156651444
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name2-methyl-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine
SMILES[H]/N=C(\C(=C)C)N1CCN(C)CC1
InChIInChI=1S/C9H17N3/c1-8(2)9(10)12-6-4-11(3)5-7-12/h10H,1,4-7H2,2-3H3/b10-9+
InChIKeyJMHNIHKOZHXLAL-MDZDMXLPSA-N
XLogP0.79
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine?
The IUPAC name of 2-methyl-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine (CID 156651444) is 2-methyl-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine.
What is the SMILES notation for 2-methyl-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine?
The canonical SMILES for 2-methyl-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine is [H]/N=C(\C(=C)C)N1CCN(C)CC1.
What is the InChIKey of 2-methyl-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine?
The InChIKey is JMHNIHKOZHXLAL-MDZDMXLPSA-N. The full InChI is InChI=1S/C9H17N3/c1-8(2)9(10)12-6-4-11(3)5-7-12/h10H,1,4-7H2,2-3H3/b10-9+.
What are the key properties of 2-methyl-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine?
2-methyl-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine has a molecular weight of 167.26 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylpiperazin-1-yl)prop-2-en-1-imine is sourced from PubChem (CID 156651444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).