4-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)methylamino]propoxy]benzonitrile

C16H23N3O2 — CID 60909247

IUPAC4-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)methylamino]propoxy]benzonitrile
SMILESCN1CCC(CNCC(O)COc2ccc(C#N)cc2)C1
InChIInChI=1S/C16H23N3O2/c1-19-7-6-14(11-19)9-18-10-15(20)12-21-16-4-2-13(8-17)3-5-16/h2-5,14-15,18,20H,6-7,9-12H2,1H3
InChIKeyKWDNEOQPOOTHAD-UHFFFAOYSA-N
MW289.38 g/mol
LogP0.84
Rot. Bonds7

About 4-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)methylamino]propoxy]benzonitrile

4-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)methylamino]propoxy]benzonitrile (PubChem CID 60909247) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)methylamino]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)methylamino]propoxy]benzonitrile
PubChem CID60909247
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name4-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)methylamino]propoxy]benzonitrile
SMILESCN1CCC(CNCC(O)COc2ccc(C#N)cc2)C1
InChIInChI=1S/C16H23N3O2/c1-19-7-6-14(11-19)9-18-10-15(20)12-21-16-4-2-13(8-17)3-5-16/h2-5,14-15,18,20H,6-7,9-12H2,1H3
InChIKeyKWDNEOQPOOTHAD-UHFFFAOYSA-N
XLogP0.84
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-hydroxy-3-(thiolan-3-ylmethylamino)propoxy]benzonitrile
CID 107295726
4-[(2R)-3-[[(2R)-4-ethylmorpholin-2-yl]methylamino]-2-hydroxypropoxy]benzonitrile
CID 100844104
4-[2-hydroxy-3-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]propoxy]benzonitrile
CID 111431876
3-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)amino]propoxy]benzonitrile
CID 61462137
4-[(2R)-3-(cyclopentylamino)-2-hydroxypropoxy]benzonitrile
CID 93381192
4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile
CID 65107302
4-[2-hydroxy-3-(pentan-2-ylamino)propoxy]benzonitrile
CID 60634605
4-[(2S)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 93381176
4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile
CID 93381167
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
1-(4-fluorophenoxy)-3-[(1-methylpyrrolidin-3-yl)amino]propan-2-ol
CID 61462344
3-[2-hydroxy-3-(oxan-4-ylmethylamino)propoxy]benzonitrile
CID 63711326

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)methylamino]propoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)methylamino]propoxy]benzonitrile (CID 60909247) is 4-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)methylamino]propoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)methylamino]propoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)methylamino]propoxy]benzonitrile is CN1CCC(CNCC(O)COc2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)methylamino]propoxy]benzonitrile?
The InChIKey is KWDNEOQPOOTHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-19-7-6-14(11-19)9-18-10-15(20)12-21-16-4-2-13(8-17)3-5-16/h2-5,14-15,18,20H,6-7,9-12H2,1H3.
What are the key properties of 4-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)methylamino]propoxy]benzonitrile?
4-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)methylamino]propoxy]benzonitrile has a molecular weight of 289.38 g/mol, XLogP of 0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)methylamino]propoxy]benzonitrile is sourced from PubChem (CID 60909247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).