2-[4-(4-methylpiperazin-1-yl)butoxy]benzonitrile;hydrochloride

C16H24ClN3O — CID 2992837

IUPAC2-[4-(4-methylpiperazin-1-yl)butoxy]benzonitrile;hydrochloride
SMILESCN1CCN(CCCCOc2ccccc2C#N)CC1.Cl
InChIInChI=1S/C16H23N3O.ClH/c1-18-9-11-19(12-10-18)8-4-5-13-20-16-7-3-2-6-15(16)14-17;/h2-3,6-7H,4-5,8-13H2,1H3;1H
InChIKeyKAQXZCAYGAAMPB-UHFFFAOYSA-N
MW309.84 g/mol
LogP2.39
Rot. Bonds6

About 2-[4-(4-methylpiperazin-1-yl)butoxy]benzonitrile;hydrochloride

2-[4-(4-methylpiperazin-1-yl)butoxy]benzonitrile;hydrochloride (PubChem CID 2992837) has the molecular formula C16H24ClN3O and a molecular weight of 309.84 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)butoxy]benzonitrile;hydrochloride.

Molecular Properties

Compound Name2-[4-(4-methylpiperazin-1-yl)butoxy]benzonitrile;hydrochloride
PubChem CID2992837
Molecular FormulaC16H24ClN3O
Molecular Weight309.84 g/mol
Exact Mass309.16
IUPAC Name2-[4-(4-methylpiperazin-1-yl)butoxy]benzonitrile;hydrochloride
SMILESCN1CCN(CCCCOc2ccccc2C#N)CC1.Cl
InChIInChI=1S/C16H23N3O.ClH/c1-18-9-11-19(12-10-18)8-4-5-13-20-16-7-3-2-6-15(16)14-17;/h2-3,6-7H,4-5,8-13H2,1H3;1H
InChIKeyKAQXZCAYGAAMPB-UHFFFAOYSA-N
XLogP2.39
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(4-methylpiperazin-1-yl)butoxy]benzonitrile;hydrochloride 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

2-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzonitrile
CID 2996447
2-[3-(1,4-oxazepan-4-yl)propoxy]benzonitrile
CID 62989022
2-[3-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile
CID 27186867
2-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile
CID 172837364
2-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 103714068
2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
CID 7379961
2-[3-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile
CID 19011886
2-[3-(2-methylmorpholin-4-yl)propoxy]benzonitrile
CID 43288613
2-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]benzonitrile
CID 136574461
1-[2-(2-butoxyphenoxy)ethyl]-4-methylpiperazine;hydrochloride
CID 2996491
1-methyl-4-(5-phenoxypentyl)piperazine
CID 10515643
3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 82891901

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperazin-1-yl)butoxy]benzonitrile;hydrochloride?
The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)butoxy]benzonitrile;hydrochloride (CID 2992837) is 2-[4-(4-methylpiperazin-1-yl)butoxy]benzonitrile;hydrochloride.
What is the SMILES notation for 2-[4-(4-methylpiperazin-1-yl)butoxy]benzonitrile;hydrochloride?
The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)butoxy]benzonitrile;hydrochloride is CN1CCN(CCCCOc2ccccc2C#N)CC1.Cl.
What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)butoxy]benzonitrile;hydrochloride?
The InChIKey is KAQXZCAYGAAMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O.ClH/c1-18-9-11-19(12-10-18)8-4-5-13-20-16-7-3-2-6-15(16)14-17;/h2-3,6-7H,4-5,8-13H2,1H3;1H.
What are the key properties of 2-[4-(4-methylpiperazin-1-yl)butoxy]benzonitrile;hydrochloride?
2-[4-(4-methylpiperazin-1-yl)butoxy]benzonitrile;hydrochloride has a molecular weight of 309.84 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperazin-1-yl)butoxy]benzonitrile;hydrochloride is sourced from PubChem (CID 2992837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).