1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-imine

C12H25N3 — CID 63173686

IUPAC1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-imine
SMILES[H]/N=C(\CCC)N1CCN(CC(C)C)CC1
InChIInChI=1S/C12H25N3/c1-4-5-12(13)15-8-6-14(7-9-15)10-11(2)3/h11,13H,4-10H2,1-3H3/b13-12+
InChIKeyLQIOGLFURCVXGI-OUKQBFOZSA-N
MW211.35 g/mol
LogP2.04
Rot. Bonds4

About 1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-imine

1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-imine (PubChem CID 63173686) has the molecular formula C12H25N3 and a molecular weight of 211.35 g/mol. Its IUPAC name is 1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-imine.

Molecular Properties

Compound Name1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-imine
PubChem CID63173686
Molecular FormulaC12H25N3
Molecular Weight211.35 g/mol
Exact Mass211.20
IUPAC Name1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-imine
SMILES[H]/N=C(\CCC)N1CCN(CC(C)C)CC1
InChIInChI=1S/C12H25N3/c1-4-5-12(13)15-8-6-14(7-9-15)10-11(2)3/h11,13H,4-10H2,1-3H3/b13-12+
InChIKeyLQIOGLFURCVXGI-OUKQBFOZSA-N
XLogP2.04
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.04
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 1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-imine?
The IUPAC name of 1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-imine (CID 63173686) is 1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-imine.
What is the SMILES notation for 1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-imine?
The canonical SMILES for 1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-imine is [H]/N=C(\CCC)N1CCN(CC(C)C)CC1.
What is the InChIKey of 1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-imine?
The InChIKey is LQIOGLFURCVXGI-OUKQBFOZSA-N. The full InChI is InChI=1S/C12H25N3/c1-4-5-12(13)15-8-6-14(7-9-15)10-11(2)3/h11,13H,4-10H2,1-3H3/b13-12+.
What are the key properties of 1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-imine?
1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-imine has a molecular weight of 211.35 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-imine is sourced from PubChem (CID 63173686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).