4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydroxybutanenitrile

C14H20N2O3 — CID 171901898

IUPAC4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydroxybutanenitrile
SMILESCN(C)CCOc1ccc(C(O)C(O)CC#N)cc1
InChIInChI=1S/C14H20N2O3/c1-16(2)9-10-19-12-5-3-11(4-6-12)14(18)13(17)7-8-15/h3-6,13-14,17-18H,7,9-10H2,1-2H3
InChIKeyDFTORSXDOYODNC-UHFFFAOYSA-N
MW264.32 g/mol
LogP0.93
Rot. Bonds7

About 4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydroxybutanenitrile

4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydroxybutanenitrile (PubChem CID 171901898) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydroxybutanenitrile
PubChem CID171901898
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydroxybutanenitrile
SMILESCN(C)CCOc1ccc(C(O)C(O)CC#N)cc1
InChIInChI=1S/C14H20N2O3/c1-16(2)9-10-19-12-5-3-11(4-6-12)14(18)13(17)7-8-15/h3-6,13-14,17-18H,7,9-10H2,1-2H3
InChIKeyDFTORSXDOYODNC-UHFFFAOYSA-N
XLogP0.93
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxypropanenitrile
CID 171871163
4-[4-(dimethylamino)phenyl]-3,4-dihydroxybutanenitrile
CID 171901028
4-[4-(4-aminophenoxy)phenyl]-3,4-dihydroxybutanenitrile
CID 171901985
ethyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxypropanoate
CID 171867031
3-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenoxy]propanenitrile
CID 171890919
3-[4-(4-amino-1,2-dihydroxybutyl)phenoxy]propanenitrile
CID 171881959
3-(4-butoxyphenyl)pentanedinitrile
CID 20546125
1-(4-butoxyphenyl)-3-(dimethylamino)propan-1-ol
CID 82073798
2-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]propanedinitrile
CID 168543395
2-cyano-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]acetamide
CID 20993633
3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile
CID 171901152
4-hydroxy-4-(4-methoxyphenyl)-3-methylbutanenitrile
CID 82112748

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydroxybutanenitrile (CID 171901898) is 4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydroxybutanenitrile is CN(C)CCOc1ccc(C(O)C(O)CC#N)cc1.
What is the InChIKey of 4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydroxybutanenitrile?
The InChIKey is DFTORSXDOYODNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-16(2)9-10-19-12-5-3-11(4-6-12)14(18)13(17)7-8-15/h3-6,13-14,17-18H,7,9-10H2,1-2H3.
What are the key properties of 4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydroxybutanenitrile?
4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydroxybutanenitrile has a molecular weight of 264.32 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171901898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).