2-[3-(3,4-dimethylpiperazin-1-yl)-2-hydroxypropoxy]benzonitrile

C16H23N3O2 — CID 63608981

IUPAC2-[3-(3,4-dimethylpiperazin-1-yl)-2-hydroxypropoxy]benzonitrile
SMILESCC1CN(CC(O)COc2ccccc2C#N)CCN1C
InChIInChI=1S/C16H23N3O2/c1-13-10-19(8-7-18(13)2)11-15(20)12-21-16-6-4-3-5-14(16)9-17/h3-6,13,15,20H,7-8,10-12H2,1-2H3
InChIKeyIJLDDDJLBIUYJD-UHFFFAOYSA-N
MW289.38 g/mol
LogP0.93
Rot. Bonds5

About 2-[3-(3,4-dimethylpiperazin-1-yl)-2-hydroxypropoxy]benzonitrile

2-[3-(3,4-dimethylpiperazin-1-yl)-2-hydroxypropoxy]benzonitrile (PubChem CID 63608981) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylpiperazin-1-yl)-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-(3,4-dimethylpiperazin-1-yl)-2-hydroxypropoxy]benzonitrile
PubChem CID63608981
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-[3-(3,4-dimethylpiperazin-1-yl)-2-hydroxypropoxy]benzonitrile
SMILESCC1CN(CC(O)COc2ccccc2C#N)CCN1C
InChIInChI=1S/C16H23N3O2/c1-13-10-19(8-7-18(13)2)11-15(20)12-21-16-6-4-3-5-14(16)9-17/h3-6,13,15,20H,7-8,10-12H2,1-2H3
InChIKeyIJLDDDJLBIUYJD-UHFFFAOYSA-N
XLogP0.93
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-hydroxy-3-piperidin-1-ylpropoxy)benzonitrile
CID 43288772
2-[3-(4-ethyl-1,4-diazepan-1-yl)-2-hydroxypropoxy]benzonitrile
CID 126815230
2-[2-hydroxy-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile
CID 66391718
2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 14574910
2-[3-(2,5-dimethylmorpholin-4-yl)-2-hydroxypropoxy]benzonitrile
CID 43544577
2-[2-hydroxy-3-(5-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 63003932
2-[2-hydroxy-3-[(4-methylpiperazin-1-yl)amino]propoxy]benzonitrile
CID 83019129
2-[3-(dipropylamino)-2-hydroxypropoxy]benzonitrile
CID 43288624
2-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]benzonitrile
CID 156510989
1-(2-fluorophenoxy)-3-(3-methylpiperidin-1-yl)propan-2-ol
CID 3659665
2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]benzonitrile
CID 154193939
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethylpiperazin-1-yl)-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 2-[3-(3,4-dimethylpiperazin-1-yl)-2-hydroxypropoxy]benzonitrile (CID 63608981) is 2-[3-(3,4-dimethylpiperazin-1-yl)-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 2-[3-(3,4-dimethylpiperazin-1-yl)-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 2-[3-(3,4-dimethylpiperazin-1-yl)-2-hydroxypropoxy]benzonitrile is CC1CN(CC(O)COc2ccccc2C#N)CCN1C.
What is the InChIKey of 2-[3-(3,4-dimethylpiperazin-1-yl)-2-hydroxypropoxy]benzonitrile?
The InChIKey is IJLDDDJLBIUYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-13-10-19(8-7-18(13)2)11-15(20)12-21-16-6-4-3-5-14(16)9-17/h3-6,13,15,20H,7-8,10-12H2,1-2H3.
What are the key properties of 2-[3-(3,4-dimethylpiperazin-1-yl)-2-hydroxypropoxy]benzonitrile?
2-[3-(3,4-dimethylpiperazin-1-yl)-2-hydroxypropoxy]benzonitrile has a molecular weight of 289.38 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethylpiperazin-1-yl)-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 63608981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).