4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile

C15H22N2O2 — CID 93381110

IUPAC4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile
SMILESCC(C)[C@@H](C)NC[C@H](O)COc1ccc(C#N)cc1
InChIInChI=1S/C15H22N2O2/c1-11(2)12(3)17-9-14(18)10-19-15-6-4-13(8-16)5-7-15/h4-7,11-12,14,17-18H,9-10H2,1-3H3/t12-,14+/m1/s1
InChIKeyAOYPOSBYBNJHDA-OCCSQVGLSA-N
MW262.35 g/mol
LogP1.93
Rot. Bonds7

About 4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile

4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile (PubChem CID 93381110) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile
PubChem CID93381110
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile
SMILESCC(C)[C@@H](C)NC[C@H](O)COc1ccc(C#N)cc1
InChIInChI=1S/C15H22N2O2/c1-11(2)12(3)17-9-14(18)10-19-15-6-4-13(8-16)5-7-15/h4-7,11-12,14,17-18H,9-10H2,1-3H3/t12-,14+/m1/s1
InChIKeyAOYPOSBYBNJHDA-OCCSQVGLSA-N
XLogP1.93
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-hydroxy-3-[(1-hydroxy-3-methylbutan-2-yl)amino]propoxy]benzonitrile
CID 79248869
4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
CID 60908540
4-[2-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propoxy]benzonitrile
CID 106160490
4-[2-hydroxy-3-(4-methylpentan-2-ylamino)propoxy]benzonitrile
CID 60902011
4-[(2R)-2-hydroxy-3-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]propoxy]benzonitrile
CID 100844307
4-[2-hydroxy-3-(pentan-2-ylamino)propoxy]benzonitrile
CID 60634605
4-[2-hydroxy-3-(4-hydroxybutan-2-ylamino)propoxy]benzonitrile
CID 83176338
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile
CID 65107302
1-(3,5-dimethylphenoxy)-3-(3-methylbutan-2-ylamino)propan-2-ol
CID 60632289
4-[(2S)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 93381176
4-[(2S)-3-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile
CID 124720750

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile?
The IUPAC name of 4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile (CID 93381110) is 4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile.
What is the SMILES notation for 4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile?
The canonical SMILES for 4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile is CC(C)[C@@H](C)NC[C@H](O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile?
The InChIKey is AOYPOSBYBNJHDA-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11(2)12(3)17-9-14(18)10-19-15-6-4-13(8-16)5-7-15/h4-7,11-12,14,17-18H,9-10H2,1-3H3/t12-,14+/m1/s1.
What are the key properties of 4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile?
4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile has a molecular weight of 262.35 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile is sourced from PubChem (CID 93381110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).