3-[2-hydroxy-3-[methyl-(2-methyloxolan-3-yl)amino]propoxy]benzonitrile

C16H22N2O3 — CID 82737579

IUPAC3-[2-hydroxy-3-[methyl-(2-methyloxolan-3-yl)amino]propoxy]benzonitrile
SMILESCC1OCCC1N(C)CC(O)COc1cccc(C#N)c1
InChIInChI=1S/C16H22N2O3/c1-12-16(6-7-20-12)18(2)10-14(19)11-21-15-5-3-4-13(8-15)9-17/h3-5,8,12,14,16,19H,6-7,10-11H2,1-2H3
InChIKeyZVEWQBCKMBAMAU-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.41
Rot. Bonds6

About 3-[2-hydroxy-3-[methyl-(2-methyloxolan-3-yl)amino]propoxy]benzonitrile

3-[2-hydroxy-3-[methyl-(2-methyloxolan-3-yl)amino]propoxy]benzonitrile (PubChem CID 82737579) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[methyl-(2-methyloxolan-3-yl)amino]propoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-hydroxy-3-[methyl-(2-methyloxolan-3-yl)amino]propoxy]benzonitrile
PubChem CID82737579
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[2-hydroxy-3-[methyl-(2-methyloxolan-3-yl)amino]propoxy]benzonitrile
SMILESCC1OCCC1N(C)CC(O)COc1cccc(C#N)c1
InChIInChI=1S/C16H22N2O3/c1-12-16(6-7-20-12)18(2)10-14(19)11-21-15-5-3-4-13(8-15)9-17/h3-5,8,12,14,16,19H,6-7,10-11H2,1-2H3
InChIKeyZVEWQBCKMBAMAU-UHFFFAOYSA-N
XLogP1.41
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[methyl-(2-methyloxolan-3-yl)amino]ethoxy]benzonitrile
CID 82738529
3-[3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 43288694
3-[3-[cyclopropylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 54884113
3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile
CID 43288704
3-[3-[1-cyanopropan-2-yl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 63225286
3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644
3-[3-[ethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile
CID 43289073
3-[2-hydroxy-3-(oxan-4-ylmethylamino)propoxy]benzonitrile
CID 63711326
1-ethoxy-3-[methyl-(2-methyloxolan-3-yl)amino]propan-2-ol
CID 82748351
3-(2-hydroxypropoxy)benzonitrile
CID 54593211
3-[3-(cyclopentylamino)-2-hydroxypropoxy]benzonitrile
CID 60904310
3-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]benzonitrile
CID 43288589

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[methyl-(2-methyloxolan-3-yl)amino]propoxy]benzonitrile?
The IUPAC name of 3-[2-hydroxy-3-[methyl-(2-methyloxolan-3-yl)amino]propoxy]benzonitrile (CID 82737579) is 3-[2-hydroxy-3-[methyl-(2-methyloxolan-3-yl)amino]propoxy]benzonitrile.
What is the SMILES notation for 3-[2-hydroxy-3-[methyl-(2-methyloxolan-3-yl)amino]propoxy]benzonitrile?
The canonical SMILES for 3-[2-hydroxy-3-[methyl-(2-methyloxolan-3-yl)amino]propoxy]benzonitrile is CC1OCCC1N(C)CC(O)COc1cccc(C#N)c1.
What is the InChIKey of 3-[2-hydroxy-3-[methyl-(2-methyloxolan-3-yl)amino]propoxy]benzonitrile?
The InChIKey is ZVEWQBCKMBAMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12-16(6-7-20-12)18(2)10-14(19)11-21-15-5-3-4-13(8-15)9-17/h3-5,8,12,14,16,19H,6-7,10-11H2,1-2H3.
What are the key properties of 3-[2-hydroxy-3-[methyl-(2-methyloxolan-3-yl)amino]propoxy]benzonitrile?
3-[2-hydroxy-3-[methyl-(2-methyloxolan-3-yl)amino]propoxy]benzonitrile has a molecular weight of 290.36 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[methyl-(2-methyloxolan-3-yl)amino]propoxy]benzonitrile is sourced from PubChem (CID 82737579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).