1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butan-1-imine

C16H25N3 — CID 63178463

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butan-1-imine
SMILES[H]/N=C(\CCC)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C16H25N3/c1-4-6-16(17)19-11-9-18(10-12-19)15-8-5-7-13(2)14(15)3/h5,7-8,17H,4,6,9-12H2,1-3H3/b17-16+
InChIKeyPFJPHWYBXKXRFK-WUKNDPDISA-N
MW259.40 g/mol
LogP3.20
Rot. Bonds3

About 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butan-1-imine

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butan-1-imine (PubChem CID 63178463) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butan-1-imine.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butan-1-imine
PubChem CID63178463
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butan-1-imine
SMILES[H]/N=C(\CCC)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C16H25N3/c1-4-6-16(17)19-11-9-18(10-12-19)15-8-5-7-13(2)14(15)3/h5,7-8,17H,4,6,9-12H2,1-3H3/b17-16+
InChIKeyPFJPHWYBXKXRFK-WUKNDPDISA-N
XLogP3.20
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 53.20
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'}

Analyze 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butan-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2,3-dimethylphenyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988492
1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-imine
CID 63178537
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpentan-1-one
CID 3296899
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(pentylamino)ethanone
CID 109004221
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-N-propylacetamide
CID 113114978
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 46056295
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3283433
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 5308589

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butan-1-imine?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butan-1-imine (CID 63178463) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butan-1-imine.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butan-1-imine?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butan-1-imine is [H]/N=C(\CCC)N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butan-1-imine?
The InChIKey is PFJPHWYBXKXRFK-WUKNDPDISA-N. The full InChI is InChI=1S/C16H25N3/c1-4-6-16(17)19-11-9-18(10-12-19)15-8-5-7-13(2)14(15)3/h5,7-8,17H,4,6,9-12H2,1-3H3/b17-16+.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butan-1-imine?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butan-1-imine has a molecular weight of 259.40 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butan-1-imine is sourced from PubChem (CID 63178463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).