2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile

C15H20N2O2 — CID 114949366

IUPAC2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile
SMILESCN(Cc1ccccc1C#N)CC1(O)CCOCC1
InChIInChI=1S/C15H20N2O2/c1-17(12-15(18)6-8-19-9-7-15)11-14-5-3-2-4-13(14)10-16/h2-5,18H,6-9,11-12H2,1H3
InChIKeyCHZIIWKWHGCYJZ-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.53
Rot. Bonds4

About 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile

2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile (PubChem CID 114949366) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile
PubChem CID114949366
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile
SMILESCN(Cc1ccccc1C#N)CC1(O)CCOCC1
InChIInChI=1S/C15H20N2O2/c1-17(12-15(18)6-8-19-9-7-15)11-14-5-3-2-4-13(14)10-16/h2-5,18H,6-9,11-12H2,1H3
InChIKeyCHZIIWKWHGCYJZ-UHFFFAOYSA-N
XLogP1.53
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2-chlorophenyl)methyl-methylamino]methyl]oxan-4-ol
CID 113269047
4-fluoro-3-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile
CID 115746953
2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzamide
CID 114952943
4-[[(2-amino-3-nitrophenyl)methyl-methylamino]methyl]oxan-4-ol
CID 107351626
4-[[(4-ethylphenyl)methyl-methylamino]methyl]oxan-4-ol
CID 115746894
4-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]oxan-4-ol
CID 115749285
4-[[methyl(pyridin-4-ylmethyl)amino]methyl]oxan-4-ol
CID 113269052
4-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol
CID 115746934
4-[[methyl(3-phenylpropyl)amino]methyl]oxan-4-ol
CID 115746956
4-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]oxan-4-ol
CID 114952780
4-[[(6-chloro-2-pyridinyl)methyl-methylamino]methyl]oxan-4-ol
CID 114948813
2-[[3-hydroxybutyl(methyl)amino]methyl]benzonitrile
CID 71988951

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile?
The IUPAC name of 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile (CID 114949366) is 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile.
What is the SMILES notation for 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile?
The canonical SMILES for 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile is CN(Cc1ccccc1C#N)CC1(O)CCOCC1.
What is the InChIKey of 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile?
The InChIKey is CHZIIWKWHGCYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-17(12-15(18)6-8-19-9-7-15)11-14-5-3-2-4-13(14)10-16/h2-5,18H,6-9,11-12H2,1H3.
What are the key properties of 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile?
2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile has a molecular weight of 260.34 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile is sourced from PubChem (CID 114949366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).