3-[2-hydroxy-3-[2-(2-methylprop-2-enoxy)ethylamino]propoxy]benzonitrile

C16H22N2O3 — CID 114467656

IUPAC3-[2-hydroxy-3-[2-(2-methylprop-2-enoxy)ethylamino]propoxy]benzonitrile
SMILESC=C(C)COCCNCC(O)COc1cccc(C#N)c1
InChIInChI=1S/C16H22N2O3/c1-13(2)11-20-7-6-18-10-15(19)12-21-16-5-3-4-14(8-16)9-17/h3-5,8,15,18-19H,1,6-7,10-12H2,2H3
InChIKeyLABWSESVSBLFBE-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.48
Rot. Bonds10

About 3-[2-hydroxy-3-[2-(2-methylprop-2-enoxy)ethylamino]propoxy]benzonitrile

3-[2-hydroxy-3-[2-(2-methylprop-2-enoxy)ethylamino]propoxy]benzonitrile (PubChem CID 114467656) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[2-(2-methylprop-2-enoxy)ethylamino]propoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-hydroxy-3-[2-(2-methylprop-2-enoxy)ethylamino]propoxy]benzonitrile
PubChem CID114467656
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[2-hydroxy-3-[2-(2-methylprop-2-enoxy)ethylamino]propoxy]benzonitrile
SMILESC=C(C)COCCNCC(O)COc1cccc(C#N)c1
InChIInChI=1S/C16H22N2O3/c1-13(2)11-20-7-6-18-10-15(19)12-21-16-5-3-4-14(8-16)9-17/h3-5,8,15,18-19H,1,6-7,10-12H2,2H3
InChIKeyLABWSESVSBLFBE-UHFFFAOYSA-N
XLogP1.48
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile
CID 61166644
3-[2-hydroxy-3-(2-pyrrolidin-1-ylethylamino)propoxy]benzonitrile
CID 62640687
3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644
3-[2-hydroxy-3-[(3-hydroxycyclopentyl)methylamino]propoxy]benzonitrile
CID 106129921
3-[2-hydroxy-3-(4-methoxybutan-2-ylamino)propoxy]benzonitrile
CID 64604865
3-[2-hydroxy-3-(oxan-4-ylmethylamino)propoxy]benzonitrile
CID 63711326
3-[3-(furan-2-ylmethylamino)-2-hydroxypropoxy]benzonitrile
CID 60901515
3-[2-hydroxy-3-(pyrrol-1-ylamino)propoxy]benzonitrile
CID 79100947
3-(2-hydroxypropoxy)benzonitrile
CID 54593211
3-[3-(cyclopentylamino)-2-hydroxypropoxy]benzonitrile
CID 60904310
1-(3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585686
1-[2-(2-methylpropoxy)ethylamino]-3-phenoxypropan-2-ol
CID 115585680

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[2-(2-methylprop-2-enoxy)ethylamino]propoxy]benzonitrile?
The IUPAC name of 3-[2-hydroxy-3-[2-(2-methylprop-2-enoxy)ethylamino]propoxy]benzonitrile (CID 114467656) is 3-[2-hydroxy-3-[2-(2-methylprop-2-enoxy)ethylamino]propoxy]benzonitrile.
What is the SMILES notation for 3-[2-hydroxy-3-[2-(2-methylprop-2-enoxy)ethylamino]propoxy]benzonitrile?
The canonical SMILES for 3-[2-hydroxy-3-[2-(2-methylprop-2-enoxy)ethylamino]propoxy]benzonitrile is C=C(C)COCCNCC(O)COc1cccc(C#N)c1.
What is the InChIKey of 3-[2-hydroxy-3-[2-(2-methylprop-2-enoxy)ethylamino]propoxy]benzonitrile?
The InChIKey is LABWSESVSBLFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-13(2)11-20-7-6-18-10-15(19)12-21-16-5-3-4-14(8-16)9-17/h3-5,8,15,18-19H,1,6-7,10-12H2,2H3.
What are the key properties of 3-[2-hydroxy-3-[2-(2-methylprop-2-enoxy)ethylamino]propoxy]benzonitrile?
3-[2-hydroxy-3-[2-(2-methylprop-2-enoxy)ethylamino]propoxy]benzonitrile has a molecular weight of 290.36 g/mol, XLogP of 1.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[2-(2-methylprop-2-enoxy)ethylamino]propoxy]benzonitrile is sourced from PubChem (CID 114467656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).