3-[[3-(3-aminophenoxy)-2-hydroxypropyl]-methylamino]propanenitrile

C13H19N3O2 — CID 43364541

IUPAC3-[[3-(3-aminophenoxy)-2-hydroxypropyl]-methylamino]propanenitrile
SMILESCN(CCC#N)CC(O)COc1cccc(N)c1
InChIInChI=1S/C13H19N3O2/c1-16(7-3-6-14)9-12(17)10-18-13-5-2-4-11(15)8-13/h2,4-5,8,12,17H,3,7,9-10,15H2,1H3
InChIKeyFUKPSXTUZLTFAT-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.85
Rot. Bonds7

About 3-[[3-(3-aminophenoxy)-2-hydroxypropyl]-methylamino]propanenitrile

3-[[3-(3-aminophenoxy)-2-hydroxypropyl]-methylamino]propanenitrile (PubChem CID 43364541) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[[3-(3-aminophenoxy)-2-hydroxypropyl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[3-(3-aminophenoxy)-2-hydroxypropyl]-methylamino]propanenitrile
PubChem CID43364541
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-[[3-(3-aminophenoxy)-2-hydroxypropyl]-methylamino]propanenitrile
SMILESCN(CCC#N)CC(O)COc1cccc(N)c1
InChIInChI=1S/C13H19N3O2/c1-16(7-3-6-14)9-12(17)10-18-13-5-2-4-11(15)8-13/h2,4-5,8,12,17H,3,7,9-10,15H2,1H3
InChIKeyFUKPSXTUZLTFAT-UHFFFAOYSA-N
XLogP0.85
TPSA82.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminophenoxy)-3-[methyl(3-methylbutyl)amino]propan-2-ol
CID 61425754
1-(3-aminophenoxy)-3-[1-methoxypropan-2-yl(methyl)amino]propan-2-ol
CID 61450020
3-(3-aminophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide
CID 61093339
1-(3-aminophenoxy)-3-(3-methoxyphenoxy)propan-2-ol
CID 62269535
1-(3-aminophenoxy)-3-ethoxypropan-2-ol
CID 10680007
3-[3-[cyclopropylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 54884113
3-(3-aminophenoxy)-2-methylpropanenitrile
CID 61036010
1-(3-aminophenoxy)-3-[methyl-(3-methylcyclohexyl)amino]propan-2-ol
CID 61443793
3-[2-hydroxy-3-[methyl(2-methylsulfanylethyl)amino]propoxy]benzenecarbothioamide
CID 115985890
methyl 3-[(2R)-3-[2-cyanoethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzoate
CID 7998322
1-(3-aminophenoxy)-3-[cyclobutyl(2-hydroxyethyl)amino]propan-2-ol
CID 102860471
4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile
CID 43289032

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-aminophenoxy)-2-hydroxypropyl]-methylamino]propanenitrile?
The IUPAC name of 3-[[3-(3-aminophenoxy)-2-hydroxypropyl]-methylamino]propanenitrile (CID 43364541) is 3-[[3-(3-aminophenoxy)-2-hydroxypropyl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[3-(3-aminophenoxy)-2-hydroxypropyl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[3-(3-aminophenoxy)-2-hydroxypropyl]-methylamino]propanenitrile is CN(CCC#N)CC(O)COc1cccc(N)c1.
What is the InChIKey of 3-[[3-(3-aminophenoxy)-2-hydroxypropyl]-methylamino]propanenitrile?
The InChIKey is FUKPSXTUZLTFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-16(7-3-6-14)9-12(17)10-18-13-5-2-4-11(15)8-13/h2,4-5,8,12,17H,3,7,9-10,15H2,1H3.
What are the key properties of 3-[[3-(3-aminophenoxy)-2-hydroxypropyl]-methylamino]propanenitrile?
3-[[3-(3-aminophenoxy)-2-hydroxypropyl]-methylamino]propanenitrile has a molecular weight of 249.31 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-aminophenoxy)-2-hydroxypropyl]-methylamino]propanenitrile is sourced from PubChem (CID 43364541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).