2-[3-[(2-hydroxy-2-methylpropyl)-methylamino]propoxy]benzonitrile

C15H22N2O2 — CID 79381147

IUPAC2-[3-[(2-hydroxy-2-methylpropyl)-methylamino]propoxy]benzonitrile
SMILESCN(CCCOc1ccccc1C#N)CC(C)(C)O
InChIInChI=1S/C15H22N2O2/c1-15(2,18)12-17(3)9-6-10-19-14-8-5-4-7-13(14)11-16/h4-5,7-8,18H,6,9-10,12H2,1-3H3
InChIKeyHILLCJVBCCYEHA-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.03
Rot. Bonds7

About 2-[3-[(2-hydroxy-2-methylpropyl)-methylamino]propoxy]benzonitrile

2-[3-[(2-hydroxy-2-methylpropyl)-methylamino]propoxy]benzonitrile (PubChem CID 79381147) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-[3-[(2-hydroxy-2-methylpropyl)-methylamino]propoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-[(2-hydroxy-2-methylpropyl)-methylamino]propoxy]benzonitrile
PubChem CID79381147
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name2-[3-[(2-hydroxy-2-methylpropyl)-methylamino]propoxy]benzonitrile
SMILESCN(CCCOc1ccccc1C#N)CC(C)(C)O
InChIInChI=1S/C15H22N2O2/c1-15(2,18)12-17(3)9-6-10-19-14-8-5-4-7-13(14)11-16/h4-5,7-8,18H,6,9-10,12H2,1-3H3
InChIKeyHILLCJVBCCYEHA-UHFFFAOYSA-N
XLogP2.03
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzonitrile
CID 63695573
2-[2-[3-hydroxypropyl(methyl)amino]ethoxy]benzonitrile
CID 113233526
2-[3-[benzyl(methyl)amino]propoxy]benzonitrile
CID 43288640
2-[2-[ethyl(methyl)amino]ethoxy]benzonitrile
CID 43288930
2-[3-[cyclopropyl(methyl)amino]propoxy]benzonitrile
CID 43288957
2-[2-[methyl(2-methylpropyl)amino]ethoxy]benzonitrile
CID 43289050
2-[2-(dimethylamino)-2-methylpropoxy]benzonitrile
CID 79680313
2-[3-[cycloheptyl(methyl)amino]propoxy]benzonitrile
CID 43614065
2-(3-chloropropoxy)benzonitrile
CID 14407183
2-(3,3-difluorobutoxy)benzonitrile
CID 84678204
2-(3-fluoro-3-methylbutoxy)benzonitrile
CID 84675148
2-[2-[bis(2-hydroxyethyl)amino]ethoxy]benzonitrile
CID 61234483

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-hydroxy-2-methylpropyl)-methylamino]propoxy]benzonitrile?
The IUPAC name of 2-[3-[(2-hydroxy-2-methylpropyl)-methylamino]propoxy]benzonitrile (CID 79381147) is 2-[3-[(2-hydroxy-2-methylpropyl)-methylamino]propoxy]benzonitrile.
What is the SMILES notation for 2-[3-[(2-hydroxy-2-methylpropyl)-methylamino]propoxy]benzonitrile?
The canonical SMILES for 2-[3-[(2-hydroxy-2-methylpropyl)-methylamino]propoxy]benzonitrile is CN(CCCOc1ccccc1C#N)CC(C)(C)O.
What is the InChIKey of 2-[3-[(2-hydroxy-2-methylpropyl)-methylamino]propoxy]benzonitrile?
The InChIKey is HILLCJVBCCYEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2,18)12-17(3)9-6-10-19-14-8-5-4-7-13(14)11-16/h4-5,7-8,18H,6,9-10,12H2,1-3H3.
What are the key properties of 2-[3-[(2-hydroxy-2-methylpropyl)-methylamino]propoxy]benzonitrile?
2-[3-[(2-hydroxy-2-methylpropyl)-methylamino]propoxy]benzonitrile has a molecular weight of 262.35 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-hydroxy-2-methylpropyl)-methylamino]propoxy]benzonitrile is sourced from PubChem (CID 79381147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).