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

C13H18N2O3 — CID 171871163

IUPAC3-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxypropanenitrile
SMILESCN(C)CCOc1ccc(C(O)C(O)C#N)cc1
InChIInChI=1S/C13H18N2O3/c1-15(2)7-8-18-11-5-3-10(4-6-11)13(17)12(16)9-14/h3-6,12-13,16-17H,7-8H2,1-2H3
InChIKeyZPTFDTCAMGZIHU-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.54
Rot. Bonds6

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

3-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxypropanenitrile (PubChem CID 171871163) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxypropanenitrile
PubChem CID171871163
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxypropanenitrile
SMILESCN(C)CCOc1ccc(C(O)C(O)C#N)cc1
InChIInChI=1S/C13H18N2O3/c1-15(2)7-8-18-11-5-3-10(4-6-11)13(17)12(16)9-14/h3-6,12-13,16-17H,7-8H2,1-2H3
InChIKeyZPTFDTCAMGZIHU-UHFFFAOYSA-N
XLogP0.54
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydroxybutanenitrile
CID 171901898
ethyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxypropanoate
CID 171867031
2,3-dihydroxy-3-(4-methylphenyl)propanenitrile
CID 171869656
2,3-dihydroxy-3-[4-(methoxymethyl)phenyl]propanenitrile
CID 171870155
1-(4-butoxyphenyl)-3-(dimethylamino)propan-1-ol
CID 82073798
2-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]propanedinitrile
CID 168543395
(E)-4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-en-2-ol
CID 113360091
2-(4-tert-butylphenoxy)-N,N-dimethylethanamine
CID 5261951
2-[4-[2-(dimethylamino)ethoxy]phenyl]ethanol
CID 83390498
N,N-dimethyl-2-[4-(1-phenylprop-2-enyl)phenoxy]ethanamine
CID 143961107
[4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethynyl]phenyl]methanol
CID 171661609
1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-one;hydrochloride
CID 3079549

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxypropanenitrile (CID 171871163) is 3-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxypropanenitrile is CN(C)CCOc1ccc(C(O)C(O)C#N)cc1.
What is the InChIKey of 3-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxypropanenitrile?
The InChIKey is ZPTFDTCAMGZIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-15(2)7-8-18-11-5-3-10(4-6-11)13(17)12(16)9-14/h3-6,12-13,16-17H,7-8H2,1-2H3.
What are the key properties of 3-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxypropanenitrile?
3-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxypropanenitrile has a molecular weight of 250.30 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171871163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).