4-[1-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]ethyl]benzonitrile

C16H22N2O2 — CID 63712020

IUPAC4-[1-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]ethyl]benzonitrile
SMILESCN(CC1CCCOC1)CC(O)c1ccc(C#N)cc1
InChIInChI=1S/C16H22N2O2/c1-18(10-14-3-2-8-20-12-14)11-16(19)15-6-4-13(9-17)5-7-15/h4-7,14,16,19H,2-3,8,10-12H2,1H3
InChIKeyMIZRBJFDADFSJX-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.95
Rot. Bonds5

About 4-[1-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]ethyl]benzonitrile

4-[1-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]ethyl]benzonitrile (PubChem CID 63712020) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]ethyl]benzonitrile
PubChem CID63712020
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name4-[1-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]ethyl]benzonitrile
SMILESCN(CC1CCCOC1)CC(O)c1ccc(C#N)cc1
InChIInChI=1S/C16H22N2O2/c1-18(10-14-3-2-8-20-12-14)11-16(19)15-6-4-13(9-17)5-7-15/h4-7,14,16,19H,2-3,8,10-12H2,1H3
InChIKeyMIZRBJFDADFSJX-UHFFFAOYSA-N
XLogP1.95
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[1-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]ethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[cyclobutylmethyl(methyl)amino]-1-hydroxyethyl]benzonitrile
CID 62861851
4-[2-[cyclopropylmethyl(methyl)amino]-1-hydroxyethyl]benzonitrile
CID 54884021
1-(4-ethylphenyl)-2-[methyl(oxan-3-ylmethyl)amino]ethanol
CID 63713345
3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanenitrile
CID 64538378
4-[1-hydroxy-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethyl]benzonitrile
CID 79314734
1-chloro-3-[methyl(oxan-3-ylmethyl)amino]propan-2-ol
CID 112561683
1-(2-ethoxyphenyl)-2-[methyl(oxan-3-ylmethyl)amino]ethanol
CID 63712480
2-[cyclobutylmethyl(methyl)amino]-1-(4-propan-2-ylphenyl)ethanol
CID 55125907
1-(4-fluorophenyl)-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine
CID 107521298
1-(4-cyanophenyl)-N-methyl-N-(oxan-3-ylmethyl)methanesulfonamide
CID 63707699
3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanoic acid
CID 63707876
4-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]benzonitrile
CID 60961038

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]ethyl]benzonitrile (CID 63712020) is 4-[1-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]ethyl]benzonitrile is CN(CC1CCCOC1)CC(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]ethyl]benzonitrile?
The InChIKey is MIZRBJFDADFSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-18(10-14-3-2-8-20-12-14)11-16(19)15-6-4-13(9-17)5-7-15/h4-7,14,16,19H,2-3,8,10-12H2,1H3.
What are the key properties of 4-[1-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]ethyl]benzonitrile?
4-[1-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]ethyl]benzonitrile has a molecular weight of 274.36 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]ethyl]benzonitrile is sourced from PubChem (CID 63712020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).