4-[1-hydroxy-2-[2-(2-methylpropoxy)ethylamino]ethyl]benzonitrile

C15H22N2O2 — CID 115701768

IUPAC4-[1-hydroxy-2-[2-(2-methylpropoxy)ethylamino]ethyl]benzonitrile
SMILESCC(C)COCCNCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C15H22N2O2/c1-12(2)11-19-8-7-17-10-15(18)14-5-3-13(9-16)4-6-14/h3-6,12,15,17-18H,7-8,10-11H2,1-2H3
InChIKeySGCIAZHIQPSGNW-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.85
Rot. Bonds8

About 4-[1-hydroxy-2-[2-(2-methylpropoxy)ethylamino]ethyl]benzonitrile

4-[1-hydroxy-2-[2-(2-methylpropoxy)ethylamino]ethyl]benzonitrile (PubChem CID 115701768) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[2-(2-methylpropoxy)ethylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-2-[2-(2-methylpropoxy)ethylamino]ethyl]benzonitrile
PubChem CID115701768
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name4-[1-hydroxy-2-[2-(2-methylpropoxy)ethylamino]ethyl]benzonitrile
SMILESCC(C)COCCNCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C15H22N2O2/c1-12(2)11-19-8-7-17-10-15(18)14-5-3-13(9-16)4-6-14/h3-6,12,15,17-18H,7-8,10-11H2,1-2H3
InChIKeySGCIAZHIQPSGNW-UHFFFAOYSA-N
XLogP1.85
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile
CID 60904428
4-[2-(ethoxyamino)-1-hydroxyethyl]benzonitrile
CID 64974232
3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile
CID 113224473
4-[1-hydroxy-2-[(1-hydroxy-3-methoxypropan-2-yl)amino]ethyl]benzonitrile
CID 106190442
2-[2-(2-hydroxyethoxy)ethylamino]-1-(4-methylphenyl)ethanol
CID 82312260
1-[2-(2-methylpropoxy)ethylamino]-3-phenoxypropan-2-ol
CID 115585680
4-[1-hydroxy-2-[(2-methylcyclopropyl)methylamino]ethyl]benzonitrile
CID 113463797
1-(4-butan-2-ylphenyl)-2-[2-(2-hydroxyethoxy)ethylamino]ethanol
CID 82315910
4-[2-(3-cyclopentylpropylamino)-1-hydroxyethyl]benzonitrile
CID 103773117
2-(2-methoxyethylamino)-1-[4-(2-methylpropyl)phenyl]ethanol
CID 60904141
1-(4-methoxyphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585709
4-[1-hydroxy-2-(2-methylpentan-2-ylamino)ethyl]benzonitrile
CID 115702324

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[2-(2-methylpropoxy)ethylamino]ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-2-[2-(2-methylpropoxy)ethylamino]ethyl]benzonitrile (CID 115701768) is 4-[1-hydroxy-2-[2-(2-methylpropoxy)ethylamino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-2-[2-(2-methylpropoxy)ethylamino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-2-[2-(2-methylpropoxy)ethylamino]ethyl]benzonitrile is CC(C)COCCNCC(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-hydroxy-2-[2-(2-methylpropoxy)ethylamino]ethyl]benzonitrile?
The InChIKey is SGCIAZHIQPSGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-12(2)11-19-8-7-17-10-15(18)14-5-3-13(9-16)4-6-14/h3-6,12,15,17-18H,7-8,10-11H2,1-2H3.
What are the key properties of 4-[1-hydroxy-2-[2-(2-methylpropoxy)ethylamino]ethyl]benzonitrile?
4-[1-hydroxy-2-[2-(2-methylpropoxy)ethylamino]ethyl]benzonitrile has a molecular weight of 262.35 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[2-(2-methylpropoxy)ethylamino]ethyl]benzonitrile is sourced from PubChem (CID 115701768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).