4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzonitrile

C13H18N2O2 — CID 113339720

IUPAC4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzonitrile
SMILESCC(CO)N(C)CCOc1ccc(C#N)cc1
InChIInChI=1S/C13H18N2O2/c1-11(10-16)15(2)7-8-17-13-5-3-12(9-14)4-6-13/h3-6,11,16H,7-8,10H2,1-2H3
InChIKeyUVGSEWQRIBOGSS-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.25
Rot. Bonds6

About 4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzonitrile

4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzonitrile (PubChem CID 113339720) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzonitrile
PubChem CID113339720
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzonitrile
SMILESCC(CO)N(C)CCOc1ccc(C#N)cc1
InChIInChI=1S/C13H18N2O2/c1-11(10-16)15(2)7-8-17-13-5-3-12(9-14)4-6-13/h3-6,11,16H,7-8,10H2,1-2H3
InChIKeyUVGSEWQRIBOGSS-UHFFFAOYSA-N
XLogP1.25
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[3,3-dimethylbutan-2-yl(methyl)amino]ethoxy]benzonitrile
CID 54942841
3-[4-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]prop-2-yn-1-ol
CID 115987091
2-[2-(4-cyanophenoxy)ethyl-methylamino]-N,N-diethylacetamide
CID 60696515
2-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl-methylamino]propan-1-ol
CID 104553956
4-[2-[ethyl(2-methylbutyl)amino]ethoxy]benzonitrile
CID 79477641
3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid
CID 113426090
N-(4-cyanophenyl)-2-[methyl(2-phenoxyethyl)amino]propanamide
CID 17437572
3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile
CID 43288705
4-[3-[1-(dimethylamino)propan-2-yl-ethylamino]propoxy]benzonitrile
CID 103188933
ethyl 3-[2-(4-cyanophenoxy)ethyl-methylamino]propanoate
CID 62012609
4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-2-(4-cyanophenoxy)acetamide
CID 95167799

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzonitrile (CID 113339720) is 4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzonitrile is CC(CO)N(C)CCOc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzonitrile?
The InChIKey is UVGSEWQRIBOGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-11(10-16)15(2)7-8-17-13-5-3-12(9-14)4-6-13/h3-6,11,16H,7-8,10H2,1-2H3.
What are the key properties of 4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzonitrile?
4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzonitrile has a molecular weight of 234.30 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzonitrile is sourced from PubChem (CID 113339720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).