2-[2-hydroxy-3-[(4-methylpiperazin-1-yl)amino]propoxy]benzonitrile

C15H22N4O2 — CID 83019129

IUPAC2-[2-hydroxy-3-[(4-methylpiperazin-1-yl)amino]propoxy]benzonitrile
SMILESCN1CCN(NCC(O)COc2ccccc2C#N)CC1
InChIInChI=1S/C15H22N4O2/c1-18-6-8-19(9-7-18)17-11-14(20)12-21-15-5-3-2-4-13(15)10-16/h2-5,14,17,20H,6-9,11-12H2,1H3
InChIKeyAPLJQRMGFJGRHG-UHFFFAOYSA-N
MW290.37 g/mol
LogP0.05
Rot. Bonds6

About 2-[2-hydroxy-3-[(4-methylpiperazin-1-yl)amino]propoxy]benzonitrile

2-[2-hydroxy-3-[(4-methylpiperazin-1-yl)amino]propoxy]benzonitrile (PubChem CID 83019129) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 2-[2-hydroxy-3-[(4-methylpiperazin-1-yl)amino]propoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-hydroxy-3-[(4-methylpiperazin-1-yl)amino]propoxy]benzonitrile
PubChem CID83019129
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name2-[2-hydroxy-3-[(4-methylpiperazin-1-yl)amino]propoxy]benzonitrile
SMILESCN1CCN(NCC(O)COc2ccccc2C#N)CC1
InChIInChI=1S/C15H22N4O2/c1-18-6-8-19(9-7-18)17-11-14(20)12-21-15-5-3-2-4-13(15)10-16/h2-5,14,17,20H,6-9,11-12H2,1H3
InChIKeyAPLJQRMGFJGRHG-UHFFFAOYSA-N
XLogP0.05
TPSA71.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522
2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile
CID 66170152
2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile
CID 107152676
1-(4-methylphenoxy)-3-[(4-methylpiperazin-1-yl)amino]propan-2-ol
CID 83021469
2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile
CID 113303744
2-[2-hydroxy-3-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propoxy]benzonitrile
CID 106190130
2-[2-hydroxy-3-[(1-methylpyrazol-3-yl)methylamino]propoxy]benzonitrile
CID 82873099
2-(2-hydroxy-3-piperidin-1-ylpropoxy)benzonitrile
CID 43288772
1-(2-methylphenoxy)-3-(piperidin-1-ylamino)propan-2-ol
CID 83014174
2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile
CID 106188785
2-[3-[[(1S)-1-cyclopentylethyl]amino]-2-hydroxypropoxy]benzonitrile
CID 81390213
1-(4-ethylphenoxy)-3-[(4-methylpiperazin-1-yl)amino]propan-2-ol
CID 83019139

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-[(4-methylpiperazin-1-yl)amino]propoxy]benzonitrile?
The IUPAC name of 2-[2-hydroxy-3-[(4-methylpiperazin-1-yl)amino]propoxy]benzonitrile (CID 83019129) is 2-[2-hydroxy-3-[(4-methylpiperazin-1-yl)amino]propoxy]benzonitrile.
What is the SMILES notation for 2-[2-hydroxy-3-[(4-methylpiperazin-1-yl)amino]propoxy]benzonitrile?
The canonical SMILES for 2-[2-hydroxy-3-[(4-methylpiperazin-1-yl)amino]propoxy]benzonitrile is CN1CCN(NCC(O)COc2ccccc2C#N)CC1.
What is the InChIKey of 2-[2-hydroxy-3-[(4-methylpiperazin-1-yl)amino]propoxy]benzonitrile?
The InChIKey is APLJQRMGFJGRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-18-6-8-19(9-7-18)17-11-14(20)12-21-15-5-3-2-4-13(15)10-16/h2-5,14,17,20H,6-9,11-12H2,1H3.
What are the key properties of 2-[2-hydroxy-3-[(4-methylpiperazin-1-yl)amino]propoxy]benzonitrile?
2-[2-hydroxy-3-[(4-methylpiperazin-1-yl)amino]propoxy]benzonitrile has a molecular weight of 290.37 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-[(4-methylpiperazin-1-yl)amino]propoxy]benzonitrile is sourced from PubChem (CID 83019129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).