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

C16H24N2O2 — CID 60902011

IUPAC4-[2-hydroxy-3-(4-methylpentan-2-ylamino)propoxy]benzonitrile
SMILESCC(C)CC(C)NCC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C16H24N2O2/c1-12(2)8-13(3)18-10-15(19)11-20-16-6-4-14(9-17)5-7-16/h4-7,12-13,15,18-19H,8,10-11H2,1-3H3
InChIKeyNDMKTYVGRUJICR-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.32
Rot. Bonds8

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

4-[2-hydroxy-3-(4-methylpentan-2-ylamino)propoxy]benzonitrile (PubChem CID 60902011) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(4-methylpentan-2-ylamino)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-(4-methylpentan-2-ylamino)propoxy]benzonitrile
PubChem CID60902011
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name4-[2-hydroxy-3-(4-methylpentan-2-ylamino)propoxy]benzonitrile
SMILESCC(C)CC(C)NCC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C16H24N2O2/c1-12(2)8-13(3)18-10-15(19)11-20-16-6-4-14(9-17)5-7-16/h4-7,12-13,15,18-19H,8,10-11H2,1-3H3
InChIKeyNDMKTYVGRUJICR-UHFFFAOYSA-N
XLogP2.32
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
CID 60908540
4-[2-hydroxy-3-(4-hydroxybutan-2-ylamino)propoxy]benzonitrile
CID 83176338
4-[2-hydroxy-3-(pentan-2-ylamino)propoxy]benzonitrile
CID 60634605
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)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
4-[(2R)-2-hydroxy-3-[[(2R)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propoxy]benzonitrile
CID 95329703
4-[(2R)-2-hydroxy-3-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]propoxy]benzonitrile
CID 100844307
4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile
CID 65107302
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-[2-hydroxy-3-(4-methylpentan-2-ylamino)propoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-(4-methylpentan-2-ylamino)propoxy]benzonitrile (CID 60902011) is 4-[2-hydroxy-3-(4-methylpentan-2-ylamino)propoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-(4-methylpentan-2-ylamino)propoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-(4-methylpentan-2-ylamino)propoxy]benzonitrile is CC(C)CC(C)NCC(O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-hydroxy-3-(4-methylpentan-2-ylamino)propoxy]benzonitrile?
The InChIKey is NDMKTYVGRUJICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12(2)8-13(3)18-10-15(19)11-20-16-6-4-14(9-17)5-7-16/h4-7,12-13,15,18-19H,8,10-11H2,1-3H3.
What are the key properties of 4-[2-hydroxy-3-(4-methylpentan-2-ylamino)propoxy]benzonitrile?
4-[2-hydroxy-3-(4-methylpentan-2-ylamino)propoxy]benzonitrile has a molecular weight of 276.38 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(4-methylpentan-2-ylamino)propoxy]benzonitrile is sourced from PubChem (CID 60902011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).