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

C17H25ClN2O — CID 2993269

IUPAC4-[4-(4-methylpiperidin-1-yl)butoxy]benzonitrile;hydrochloride
SMILESCC1CCN(CCCCOc2ccc(C#N)cc2)CC1.Cl
InChIInChI=1S/C17H24N2O.ClH/c1-15-8-11-19(12-9-15)10-2-3-13-20-17-6-4-16(14-18)5-7-17;/h4-7,15H,2-3,8-13H2,1H3;1H
InChIKeyFTGYQJAHBAIFEH-UHFFFAOYSA-N
MW308.85 g/mol
LogP3.87
Rot. Bonds6

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

4-[4-(4-methylpiperidin-1-yl)butoxy]benzonitrile;hydrochloride (PubChem CID 2993269) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is 4-[4-(4-methylpiperidin-1-yl)butoxy]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[4-(4-methylpiperidin-1-yl)butoxy]benzonitrile;hydrochloride
PubChem CID2993269
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC Name4-[4-(4-methylpiperidin-1-yl)butoxy]benzonitrile;hydrochloride
SMILESCC1CCN(CCCCOc2ccc(C#N)cc2)CC1.Cl
InChIInChI=1S/C17H24N2O.ClH/c1-15-8-11-19(12-9-15)10-2-3-13-20-17-6-4-16(14-18)5-7-17;/h4-7,15H,2-3,8-13H2,1H3;1H
InChIKeyFTGYQJAHBAIFEH-UHFFFAOYSA-N
XLogP3.87
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-[4-(1-methylpiperidin-4-yl)butyl]piperazin-1-yl]propoxy]benzonitrile
CID 67131883
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
4-[4-[5-(4-cyanophenoxy)pentyl]piperazin-1-yl]benzonitrile
CID 67131816
4-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile
CID 102676445
4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile
CID 67132046
4-(3-morpholin-4-ylpropoxy)benzonitrile
CID 2993836
4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
CID 7380226
1-[2-[2-(4-ethoxyphenoxy)ethoxy]ethyl]-4-methylpiperidine
CID 2298094
4-[4-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]benzonitrile
CID 22994404
4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile
CID 43581427
4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile
CID 71491125
1-[6-(3-methoxyphenoxy)hexyl]-4-methylpiperidine
CID 11836207

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylpiperidin-1-yl)butoxy]benzonitrile;hydrochloride?
The IUPAC name of 4-[4-(4-methylpiperidin-1-yl)butoxy]benzonitrile;hydrochloride (CID 2993269) is 4-[4-(4-methylpiperidin-1-yl)butoxy]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[4-(4-methylpiperidin-1-yl)butoxy]benzonitrile;hydrochloride?
The canonical SMILES for 4-[4-(4-methylpiperidin-1-yl)butoxy]benzonitrile;hydrochloride is CC1CCN(CCCCOc2ccc(C#N)cc2)CC1.Cl.
What is the InChIKey of 4-[4-(4-methylpiperidin-1-yl)butoxy]benzonitrile;hydrochloride?
The InChIKey is FTGYQJAHBAIFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O.ClH/c1-15-8-11-19(12-9-15)10-2-3-13-20-17-6-4-16(14-18)5-7-17;/h4-7,15H,2-3,8-13H2,1H3;1H.
What are the key properties of 4-[4-(4-methylpiperidin-1-yl)butoxy]benzonitrile;hydrochloride?
4-[4-(4-methylpiperidin-1-yl)butoxy]benzonitrile;hydrochloride has a molecular weight of 308.85 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylpiperidin-1-yl)butoxy]benzonitrile;hydrochloride is sourced from PubChem (CID 2993269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).