3-[2-hydroxy-3-(methylamino)propoxy]-4-methylbenzonitrile

C12H16N2O2 — CID 107657480

IUPAC3-[2-hydroxy-3-(methylamino)propoxy]-4-methylbenzonitrile
SMILESCNCC(O)COc1cc(C#N)ccc1C
InChIInChI=1S/C12H16N2O2/c1-9-3-4-10(6-13)5-12(9)16-8-11(15)7-14-2/h3-5,11,14-15H,7-8H2,1-2H3
InChIKeyOWQPLAGVKDQROX-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.83
Rot. Bonds5

About 3-[2-hydroxy-3-(methylamino)propoxy]-4-methylbenzonitrile

3-[2-hydroxy-3-(methylamino)propoxy]-4-methylbenzonitrile (PubChem CID 107657480) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(methylamino)propoxy]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[2-hydroxy-3-(methylamino)propoxy]-4-methylbenzonitrile
PubChem CID107657480
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-[2-hydroxy-3-(methylamino)propoxy]-4-methylbenzonitrile
SMILESCNCC(O)COc1cc(C#N)ccc1C
InChIInChI=1S/C12H16N2O2/c1-9-3-4-10(6-13)5-12(9)16-8-11(15)7-14-2/h3-5,11,14-15H,7-8H2,1-2H3
InChIKeyOWQPLAGVKDQROX-UHFFFAOYSA-N
XLogP0.83
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methylbenzonitrile
CID 107657472
1-(5-fluoro-2-methylphenoxy)-3-(methylamino)propan-2-ol
CID 84746272
3-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-4-methylbenzonitrile
CID 167920569
3-(2,2-difluoroethoxy)-4-methylbenzonitrile
CID 104853689
CID 59749252
CID 59749252
3-[3-(ethylamino)-2-methylpropoxy]-4-methylbenzonitrile
CID 107659675
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxybenzonitrile
CID 43166080
4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxybenzonitrile
CID 21421199
3-[3-(furan-2-ylmethoxy)-2-hydroxypropoxy]-4-methylbenzonitrile
CID 109416674
1-(4-bromo-2-methylphenoxy)-3-(methylamino)propan-2-ol
CID 63216610
4-[2-hydroxy-3-[(1-methylcyclohexyl)amino]propoxy]-3-methylbenzonitrile;hydrochloride
CID 158966364
4-methyl-3-[2-(propan-2-ylamino)ethoxy]benzonitrile
CID 107658267

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(methylamino)propoxy]-4-methylbenzonitrile?
The IUPAC name of 3-[2-hydroxy-3-(methylamino)propoxy]-4-methylbenzonitrile (CID 107657480) is 3-[2-hydroxy-3-(methylamino)propoxy]-4-methylbenzonitrile.
What is the SMILES notation for 3-[2-hydroxy-3-(methylamino)propoxy]-4-methylbenzonitrile?
The canonical SMILES for 3-[2-hydroxy-3-(methylamino)propoxy]-4-methylbenzonitrile is CNCC(O)COc1cc(C#N)ccc1C.
What is the InChIKey of 3-[2-hydroxy-3-(methylamino)propoxy]-4-methylbenzonitrile?
The InChIKey is OWQPLAGVKDQROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-9-3-4-10(6-13)5-12(9)16-8-11(15)7-14-2/h3-5,11,14-15H,7-8H2,1-2H3.
What are the key properties of 3-[2-hydroxy-3-(methylamino)propoxy]-4-methylbenzonitrile?
3-[2-hydroxy-3-(methylamino)propoxy]-4-methylbenzonitrile has a molecular weight of 220.27 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(methylamino)propoxy]-4-methylbenzonitrile is sourced from PubChem (CID 107657480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).