4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile

C14H20N2O3 — CID 65107302

IUPAC4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile
SMILESCC(C)(O)CNCC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C14H20N2O3/c1-14(2,18)10-16-8-12(17)9-19-13-5-3-11(7-15)4-6-13/h3-6,12,16-18H,8-10H2,1-2H3
InChIKeyWAEDEHYYPPRNML-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.66
Rot. Bonds7

About 4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile

4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile (PubChem CID 65107302) has the molecular formula C14H20N2O3 and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile
PubChem CID65107302
Molecular FormulaC14H20N2O3
Molecular Weight264.33 g/mol
Exact Mass264.15
IUPAC Name4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile
SMILESCC(C)(O)CNCC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C14H20N2O3/c1-14(2,18)10-16-8-12(17)9-19-13-5-3-11(7-15)4-6-13/h3-6,12,16-18H,8-10H2,1-2H3
InChIKeyWAEDEHYYPPRNML-UHFFFAOYSA-N
XLogP0.66
TPSA85.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[(2,3-dihydroxy-2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile
CID 66187163
4-[2-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propoxy]benzonitrile
CID 65106102
1-[(2-hydroxy-3-phenoxypropyl)amino]-2-methylpropan-2-ol
CID 63239730
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
4-[(2S)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 93381176
3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile
CID 61166644
4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile
CID 93381167
4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile
CID 93381110
4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
CID 60908540
4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]benzonitrile
CID 56814710
4-[2-hydroxy-3-(4-methylpentan-2-ylamino)propoxy]benzonitrile
CID 60902011
3-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2-methylpropane-1,2-diol
CID 66186467

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile (CID 65107302) is 4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile is CC(C)(O)CNCC(O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile?
The InChIKey is WAEDEHYYPPRNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-14(2,18)10-16-8-12(17)9-19-13-5-3-11(7-15)4-6-13/h3-6,12,16-18H,8-10H2,1-2H3.
What are the key properties of 4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile?
4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile has a molecular weight of 264.33 g/mol, XLogP of 0.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile is sourced from PubChem (CID 65107302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).