2-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]benzonitrile

C15H20N2O — CID 116521819

IUPAC2-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]benzonitrile
SMILESCN(CC1CCC(C)(C)O1)c1ccccc1C#N
InChIInChI=1S/C15H20N2O/c1-15(2)9-8-13(18-15)11-17(3)14-7-5-4-6-12(14)10-16/h4-7,13H,8-9,11H2,1-3H3
InChIKeySTNRNNCMIQNDHH-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.95
Rot. Bonds3

About 2-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]benzonitrile

2-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]benzonitrile (PubChem CID 116521819) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]benzonitrile.

Molecular Properties

Compound Name2-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]benzonitrile
PubChem CID116521819
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name2-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]benzonitrile
SMILESCN(CC1CCC(C)(C)O1)c1ccccc1C#N
InChIInChI=1S/C15H20N2O/c1-15(2)9-8-13(18-15)11-17(3)14-7-5-4-6-12(14)10-16/h4-7,13H,8-9,11H2,1-3H3
InChIKeySTNRNNCMIQNDHH-UHFFFAOYSA-N
XLogP2.95
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(5-Hexyl-2-oxooxazolidin-3-yl)benzonitrile
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2-Morpholinobenzonitrile
CID 2737012
2-Morpholino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 59558531
4-(3-Methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile
CID 118744934
N-(2-cyanophenyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 3229567
({4-[Bis(2-methoxyethyl)amino]phenyl}methylidene)propanedinitrile
CID 71332611
N,N-dimethyl-4-{[(tetrahydrofuran-2-ylmethyl)amino]methyl}aniline
CID 2960153
2-[Methyl-[(2-morpholin-4-ylphenyl)methyl]amino]benzonitrile
CID 17540352
2-[[(2R)-oxolan-2-yl]methylamino]benzene-1,3-dicarbonitrile
CID 40853010

Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]benzonitrile?
The IUPAC name of 2-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]benzonitrile (CID 116521819) is 2-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]benzonitrile.
What is the SMILES notation for 2-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]benzonitrile?
The canonical SMILES for 2-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]benzonitrile is CN(CC1CCC(C)(C)O1)c1ccccc1C#N.
What is the InChIKey of 2-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]benzonitrile?
The InChIKey is STNRNNCMIQNDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-15(2)9-8-13(18-15)11-17(3)14-7-5-4-6-12(14)10-16/h4-7,13H,8-9,11H2,1-3H3.
What are the key properties of 2-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]benzonitrile?
2-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]benzonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]benzonitrile is sourced from PubChem (CID 116521819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).