2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile

C15H20N2O2 — CID 106188785

IUPAC2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile
SMILESCC(C)=CCNCC(O)COc1ccccc1C#N
InChIInChI=1S/C15H20N2O2/c1-12(2)7-8-17-10-14(18)11-19-15-6-4-3-5-13(15)9-16/h3-7,14,17-18H,8,10-11H2,1-2H3
InChIKeyYGZPDAZVSVTQAZ-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.85
Rot. Bonds7

About 2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile

2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile (PubChem CID 106188785) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile
PubChem CID106188785
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile
SMILESCC(C)=CCNCC(O)COc1ccccc1C#N
InChIInChI=1S/C15H20N2O2/c1-12(2)7-8-17-10-14(18)11-19-15-6-4-3-5-13(15)9-16/h3-7,14,17-18H,8,10-11H2,1-2H3
InChIKeyYGZPDAZVSVTQAZ-UHFFFAOYSA-N
XLogP1.85
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile
CID 66170152
2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile
CID 107152676
2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile
CID 113303744
2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile
CID 116643978
2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 60896612
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522
3-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]-2-hydroxypropanamide
CID 106174965
3-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938677
2-[2-hydroxy-3-(3-methylsulfonylpropylamino)propoxy]benzonitrile
CID 61020873
2-[2-hydroxy-3-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propoxy]benzonitrile
CID 106190130
2-[2-hydroxy-3-[(1-methylpyrazol-3-yl)methylamino]propoxy]benzonitrile
CID 82873099
1-(2,6-dimethylphenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol
CID 106547035

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile?
The IUPAC name of 2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile (CID 106188785) is 2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile.
What is the SMILES notation for 2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile?
The canonical SMILES for 2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile is CC(C)=CCNCC(O)COc1ccccc1C#N.
What is the InChIKey of 2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile?
The InChIKey is YGZPDAZVSVTQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-12(2)7-8-17-10-14(18)11-19-15-6-4-3-5-13(15)9-16/h3-7,14,17-18H,8,10-11H2,1-2H3.
What are the key properties of 2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile?
2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile has a molecular weight of 260.34 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile is sourced from PubChem (CID 106188785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).