2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine

C15H27N3 — CID 135234672

IUPAC2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine
SMILESC=C/C(C)=C/N=C(\C(C)CC)N1CCN(C)CC1
InChIInChI=1S/C15H27N3/c1-6-13(3)12-16-15(14(4)7-2)18-10-8-17(5)9-11-18/h6,12,14H,1,7-11H2,2-5H3/b13-12+,16-15+
InChIKeyCHMHFDCLPRCQDO-XUPYMNJSSA-N
MW249.40 g/mol
LogP2.77
Rot. Bonds4

About 2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine

2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine (PubChem CID 135234672) has the molecular formula C15H27N3 and a molecular weight of 249.40 g/mol. Its IUPAC name is 2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine.

Molecular Properties

Compound Name2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine
PubChem CID135234672
Molecular FormulaC15H27N3
Molecular Weight249.40 g/mol
Exact Mass249.22
IUPAC Name2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine
SMILESC=C/C(C)=C/N=C(\C(C)CC)N1CCN(C)CC1
InChIInChI=1S/C15H27N3/c1-6-13(3)12-16-15(14(4)7-2)18-10-8-17(5)9-11-18/h6,12,14H,1,7-11H2,2-5H3/b13-12+,16-15+
InChIKeyCHMHFDCLPRCQDO-XUPYMNJSSA-N
XLogP2.77
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine?
The IUPAC name of 2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine (CID 135234672) is 2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine.
What is the SMILES notation for 2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine?
The canonical SMILES for 2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine is C=C/C(C)=C/N=C(\C(C)CC)N1CCN(C)CC1.
What is the InChIKey of 2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine?
The InChIKey is CHMHFDCLPRCQDO-XUPYMNJSSA-N. The full InChI is InChI=1S/C15H27N3/c1-6-13(3)12-16-15(14(4)7-2)18-10-8-17(5)9-11-18/h6,12,14H,1,7-11H2,2-5H3/b13-12+,16-15+.
What are the key properties of 2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine?
2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine has a molecular weight of 249.40 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine is sourced from PubChem (CID 135234672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).