3-[[3,3-dimethylbutyl(methyl)amino]methyl]oxetane-3-carbonitrile

C12H22N2O — CID 115248190

IUPAC3-[[3,3-dimethylbutyl(methyl)amino]methyl]oxetane-3-carbonitrile
SMILESCN(CCC(C)(C)C)CC1(C#N)COC1
InChIInChI=1S/C12H22N2O/c1-11(2,3)5-6-14(4)8-12(7-13)9-15-10-12/h5-6,8-10H2,1-4H3
InChIKeyCMUHLXMQJDRZJT-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.89
Rot. Bonds4

About 3-[[3,3-dimethylbutyl(methyl)amino]methyl]oxetane-3-carbonitrile

3-[[3,3-dimethylbutyl(methyl)amino]methyl]oxetane-3-carbonitrile (PubChem CID 115248190) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-[[3,3-dimethylbutyl(methyl)amino]methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[[3,3-dimethylbutyl(methyl)amino]methyl]oxetane-3-carbonitrile
PubChem CID115248190
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name3-[[3,3-dimethylbutyl(methyl)amino]methyl]oxetane-3-carbonitrile
SMILESCN(CCC(C)(C)C)CC1(C#N)COC1
InChIInChI=1S/C12H22N2O/c1-11(2,3)5-6-14(4)8-12(7-13)9-15-10-12/h5-6,8-10H2,1-4H3
InChIKeyCMUHLXMQJDRZJT-UHFFFAOYSA-N
XLogP1.89
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,3-dimethylbutyl(methyl)amino]methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[[3,3-dimethylbutyl(methyl)amino]methyl]oxetane-3-carbonitrile (CID 115248190) is 3-[[3,3-dimethylbutyl(methyl)amino]methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[[3,3-dimethylbutyl(methyl)amino]methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[[3,3-dimethylbutyl(methyl)amino]methyl]oxetane-3-carbonitrile is CN(CCC(C)(C)C)CC1(C#N)COC1.
What is the InChIKey of 3-[[3,3-dimethylbutyl(methyl)amino]methyl]oxetane-3-carbonitrile?
The InChIKey is CMUHLXMQJDRZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-11(2,3)5-6-14(4)8-12(7-13)9-15-10-12/h5-6,8-10H2,1-4H3.
What are the key properties of 3-[[3,3-dimethylbutyl(methyl)amino]methyl]oxetane-3-carbonitrile?
3-[[3,3-dimethylbutyl(methyl)amino]methyl]oxetane-3-carbonitrile has a molecular weight of 210.32 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,3-dimethylbutyl(methyl)amino]methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 115248190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).