2-methoxy-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-imine

C12H25N3O — CID 116732474

IUPAC2-methoxy-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-imine
SMILES[H]/N=C(/C(OC)C(C)(C)C)N1CCN(C)CC1
InChIInChI=1S/C12H25N3O/c1-12(2,3)10(16-5)11(13)15-8-6-14(4)7-9-15/h10,13H,6-9H2,1-5H3/b13-11-
InChIKeyVOXFYAZYQCQOSW-QBFSEMIESA-N
MW227.35 g/mol
LogP1.27
Rot. Bonds2

About 2-methoxy-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-imine

2-methoxy-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-imine (PubChem CID 116732474) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-methoxy-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-imine.

Molecular Properties

Compound Name2-methoxy-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-imine
PubChem CID116732474
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name2-methoxy-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-imine
SMILES[H]/N=C(/C(OC)C(C)(C)C)N1CCN(C)CC1
InChIInChI=1S/C12H25N3O/c1-12(2,3)10(16-5)11(13)15-8-6-14(4)7-9-15/h10,13H,6-9H2,1-5H3/b13-11-
InChIKeyVOXFYAZYQCQOSW-QBFSEMIESA-N
XLogP1.27
TPSA39.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxy-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-imine?
The IUPAC name of 2-methoxy-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-imine (CID 116732474) is 2-methoxy-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-imine.
What is the SMILES notation for 2-methoxy-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-imine?
The canonical SMILES for 2-methoxy-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-imine is [H]/N=C(/C(OC)C(C)(C)C)N1CCN(C)CC1.
What is the InChIKey of 2-methoxy-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-imine?
The InChIKey is VOXFYAZYQCQOSW-QBFSEMIESA-N. The full InChI is InChI=1S/C12H25N3O/c1-12(2,3)10(16-5)11(13)15-8-6-14(4)7-9-15/h10,13H,6-9H2,1-5H3/b13-11-.
What are the key properties of 2-methoxy-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-imine?
2-methoxy-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-imine has a molecular weight of 227.35 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-imine is sourced from PubChem (CID 116732474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).