3-[3-[1-cyanopropan-2-yl(methyl)amino]-2-hydroxypropoxy]benzonitrile

C15H19N3O2 — CID 63225286

IUPAC3-[3-[1-cyanopropan-2-yl(methyl)amino]-2-hydroxypropoxy]benzonitrile
SMILESCC(CC#N)N(C)CC(O)COc1cccc(C#N)c1
InChIInChI=1S/C15H19N3O2/c1-12(6-7-16)18(2)10-14(19)11-20-15-5-3-4-13(8-15)9-17/h3-5,8,12,14,19H,6,10-11H2,1-2H3
InChIKeyGEPXOVRBXFFVRL-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.53
Rot. Bonds7

About 3-[3-[1-cyanopropan-2-yl(methyl)amino]-2-hydroxypropoxy]benzonitrile

3-[3-[1-cyanopropan-2-yl(methyl)amino]-2-hydroxypropoxy]benzonitrile (PubChem CID 63225286) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-[3-[1-cyanopropan-2-yl(methyl)amino]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-[1-cyanopropan-2-yl(methyl)amino]-2-hydroxypropoxy]benzonitrile
PubChem CID63225286
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name3-[3-[1-cyanopropan-2-yl(methyl)amino]-2-hydroxypropoxy]benzonitrile
SMILESCC(CC#N)N(C)CC(O)COc1cccc(C#N)c1
InChIInChI=1S/C15H19N3O2/c1-12(6-7-16)18(2)10-14(19)11-20-15-5-3-4-13(8-15)9-17/h3-5,8,12,14,19H,6,10-11H2,1-2H3
InChIKeyGEPXOVRBXFFVRL-UHFFFAOYSA-N
XLogP1.53
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile
CID 43288704
3-[3-[ethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile
CID 43289073
3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644
3-(2-hydroxypropoxy)benzonitrile
CID 54593211
3-[3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 43288694
3-[3-[cyclopropylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 54884113
4-[2-hydroxy-3-[1-(3-hydroxyphenyl)ethyl-methylamino]propoxy]benzonitrile
CID 111112420
3-[2-hydroxy-3-[methyl-(2-methyloxolan-3-yl)amino]propoxy]benzonitrile
CID 82737579
4-(3-ethoxyphenoxy)-3-hydroxybutanenitrile
CID 112507925
3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile
CID 43288705
1-(3-aminophenoxy)-3-[1-methoxypropan-2-yl(methyl)amino]propan-2-ol
CID 61450020
3-[(3-cyanophenoxy)methyl]-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide
CID 96551226

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-cyanopropan-2-yl(methyl)amino]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 3-[3-[1-cyanopropan-2-yl(methyl)amino]-2-hydroxypropoxy]benzonitrile (CID 63225286) is 3-[3-[1-cyanopropan-2-yl(methyl)amino]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 3-[3-[1-cyanopropan-2-yl(methyl)amino]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 3-[3-[1-cyanopropan-2-yl(methyl)amino]-2-hydroxypropoxy]benzonitrile is CC(CC#N)N(C)CC(O)COc1cccc(C#N)c1.
What is the InChIKey of 3-[3-[1-cyanopropan-2-yl(methyl)amino]-2-hydroxypropoxy]benzonitrile?
The InChIKey is GEPXOVRBXFFVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-12(6-7-16)18(2)10-14(19)11-20-15-5-3-4-13(8-15)9-17/h3-5,8,12,14,19H,6,10-11H2,1-2H3.
What are the key properties of 3-[3-[1-cyanopropan-2-yl(methyl)amino]-2-hydroxypropoxy]benzonitrile?
3-[3-[1-cyanopropan-2-yl(methyl)amino]-2-hydroxypropoxy]benzonitrile has a molecular weight of 273.34 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-cyanopropan-2-yl(methyl)amino]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 63225286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).