4-amino-3-(4-butan-2-ylpiperazin-1-yl)benzonitrile

C15H22N4 — CID 104711887

IUPAC4-amino-3-(4-butan-2-ylpiperazin-1-yl)benzonitrile
SMILESCCC(C)N1CCN(c2cc(C#N)ccc2N)CC1
InChIInChI=1S/C15H22N4/c1-3-12(2)18-6-8-19(9-7-18)15-10-13(11-16)4-5-14(15)17/h4-5,10,12H,3,6-9,17H2,1-2H3
InChIKeyZACOKZVKZFKORE-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.06
Rot. Bonds3

About 4-amino-3-(4-butan-2-ylpiperazin-1-yl)benzonitrile

4-amino-3-(4-butan-2-ylpiperazin-1-yl)benzonitrile (PubChem CID 104711887) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is 4-amino-3-(4-butan-2-ylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-amino-3-(4-butan-2-ylpiperazin-1-yl)benzonitrile
PubChem CID104711887
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC Name4-amino-3-(4-butan-2-ylpiperazin-1-yl)benzonitrile
SMILESCCC(C)N1CCN(c2cc(C#N)ccc2N)CC1
InChIInChI=1S/C15H22N4/c1-3-12(2)18-6-8-19(9-7-18)15-10-13(11-16)4-5-14(15)17/h4-5,10,12H,3,6-9,17H2,1-2H3
InChIKeyZACOKZVKZFKORE-UHFFFAOYSA-N
XLogP2.06
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-amino-3-(4-butan-2-ylpiperazin-1-yl)benzonitrile 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-amino-3-(4-propan-2-ylpiperazin-1-yl)benzonitrile
CID 104711568
3-bromo-4-(4-butan-2-ylpiperazin-1-yl)benzonitrile
CID 82797085
5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzonitrile
CID 114890643
4-amino-3-(3-ethylpiperidin-1-yl)benzonitrile
CID 113444119
4-amino-3-(4-hydroxypiperidin-1-yl)benzonitrile
CID 104711326
2-(4-butan-2-ylpiperazin-1-yl)-6-methylpyridine-4-carbonitrile
CID 114766208
4-(4-butan-2-ylpiperazin-1-yl)-2,1,3-benzoxadiazol-7-amine
CID 62774227
3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzonitrile
CID 54933899
2-(4-butan-2-ylpiperazin-1-yl)-5-chloro-4-fluoroaniline
CID 66077641
3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]-1,4-diazepan-1-yl]benzonitrile
CID 124887702
3-amino-2-(4-butan-2-ylpiperazin-1-yl)pyridine-4-carbonitrile
CID 82817239
1-butan-2-yl-4-(2,4-dimethylphenyl)piperazine
CID 173374498

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-butan-2-ylpiperazin-1-yl)benzonitrile?
The IUPAC name of 4-amino-3-(4-butan-2-ylpiperazin-1-yl)benzonitrile (CID 104711887) is 4-amino-3-(4-butan-2-ylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 4-amino-3-(4-butan-2-ylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 4-amino-3-(4-butan-2-ylpiperazin-1-yl)benzonitrile is CCC(C)N1CCN(c2cc(C#N)ccc2N)CC1.
What is the InChIKey of 4-amino-3-(4-butan-2-ylpiperazin-1-yl)benzonitrile?
The InChIKey is ZACOKZVKZFKORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4/c1-3-12(2)18-6-8-19(9-7-18)15-10-13(11-16)4-5-14(15)17/h4-5,10,12H,3,6-9,17H2,1-2H3.
What are the key properties of 4-amino-3-(4-butan-2-ylpiperazin-1-yl)benzonitrile?
4-amino-3-(4-butan-2-ylpiperazin-1-yl)benzonitrile has a molecular weight of 258.37 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-butan-2-ylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 104711887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).