4-[2-hydroxy-3-(4-hydroxybutan-2-ylamino)propoxy]benzonitrile

C14H20N2O3 — CID 83176338

IUPAC4-[2-hydroxy-3-(4-hydroxybutan-2-ylamino)propoxy]benzonitrile
SMILESCC(CCO)NCC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C14H20N2O3/c1-11(6-7-17)16-9-13(18)10-19-14-4-2-12(8-15)3-5-14/h2-5,11,13,16-18H,6-7,9-10H2,1H3
InChIKeyYRGLTVLLNYLUTA-UHFFFAOYSA-N
MW264.32 g/mol
LogP0.66
Rot. Bonds8

About 4-[2-hydroxy-3-(4-hydroxybutan-2-ylamino)propoxy]benzonitrile

4-[2-hydroxy-3-(4-hydroxybutan-2-ylamino)propoxy]benzonitrile (PubChem CID 83176338) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(4-hydroxybutan-2-ylamino)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-(4-hydroxybutan-2-ylamino)propoxy]benzonitrile
PubChem CID83176338
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name4-[2-hydroxy-3-(4-hydroxybutan-2-ylamino)propoxy]benzonitrile
SMILESCC(CCO)NCC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C14H20N2O3/c1-11(6-7-17)16-9-13(18)10-19-14-4-2-12(8-15)3-5-14/h2-5,11,13,16-18H,6-7,9-10H2,1H3
InChIKeyYRGLTVLLNYLUTA-UHFFFAOYSA-N
XLogP0.66
TPSA85.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-hydroxy-3-(pentan-2-ylamino)propoxy]benzonitrile
CID 60634605
4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
CID 60908540
4-[2-hydroxy-3-(4-methylpentan-2-ylamino)propoxy]benzonitrile
CID 60902011
4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile
CID 93381110
4-[2-hydroxy-3-[(1-hydroxy-3-methylbutan-2-yl)amino]propoxy]benzonitrile
CID 79248869
4-[2-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propoxy]benzonitrile
CID 106160490
4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile
CID 93381167
3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]butan-1-ol
CID 83176233
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
3-fluoro-4-[1-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile
CID 110028593
3-[2-hydroxy-3-(4-methoxybutan-2-ylamino)propoxy]benzonitrile
CID 64604865
4-[(2R)-2-hydroxy-3-[[(2R)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propoxy]benzonitrile
CID 95329703

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(4-hydroxybutan-2-ylamino)propoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-(4-hydroxybutan-2-ylamino)propoxy]benzonitrile (CID 83176338) is 4-[2-hydroxy-3-(4-hydroxybutan-2-ylamino)propoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-(4-hydroxybutan-2-ylamino)propoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-(4-hydroxybutan-2-ylamino)propoxy]benzonitrile is CC(CCO)NCC(O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-hydroxy-3-(4-hydroxybutan-2-ylamino)propoxy]benzonitrile?
The InChIKey is YRGLTVLLNYLUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-11(6-7-17)16-9-13(18)10-19-14-4-2-12(8-15)3-5-14/h2-5,11,13,16-18H,6-7,9-10H2,1H3.
What are the key properties of 4-[2-hydroxy-3-(4-hydroxybutan-2-ylamino)propoxy]benzonitrile?
4-[2-hydroxy-3-(4-hydroxybutan-2-ylamino)propoxy]benzonitrile has a molecular weight of 264.32 g/mol, XLogP of 0.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(4-hydroxybutan-2-ylamino)propoxy]benzonitrile is sourced from PubChem (CID 83176338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).