3-[[methyl(propan-2-yl)amino]methyl]oxetane-3-carbonitrile

C9H16N2O — CID 115247840

IUPAC3-[[methyl(propan-2-yl)amino]methyl]oxetane-3-carbonitrile
SMILESCC(C)N(C)CC1(C#N)COC1
InChIInChI=1S/C9H16N2O/c1-8(2)11(3)5-9(4-10)6-12-7-9/h8H,5-7H2,1-3H3
InChIKeyTZUWLGMMALTBOQ-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.87
Rot. Bonds3

About 3-[[methyl(propan-2-yl)amino]methyl]oxetane-3-carbonitrile

3-[[methyl(propan-2-yl)amino]methyl]oxetane-3-carbonitrile (PubChem CID 115247840) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-[[methyl(propan-2-yl)amino]methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[[methyl(propan-2-yl)amino]methyl]oxetane-3-carbonitrile
PubChem CID115247840
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-[[methyl(propan-2-yl)amino]methyl]oxetane-3-carbonitrile
SMILESCC(C)N(C)CC1(C#N)COC1
InChIInChI=1S/C9H16N2O/c1-8(2)11(3)5-9(4-10)6-12-7-9/h8H,5-7H2,1-3H3
InChIKeyTZUWLGMMALTBOQ-UHFFFAOYSA-N
XLogP0.87
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(propan-2-yl)amino]methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[[methyl(propan-2-yl)amino]methyl]oxetane-3-carbonitrile (CID 115247840) is 3-[[methyl(propan-2-yl)amino]methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[[methyl(propan-2-yl)amino]methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[[methyl(propan-2-yl)amino]methyl]oxetane-3-carbonitrile is CC(C)N(C)CC1(C#N)COC1.
What is the InChIKey of 3-[[methyl(propan-2-yl)amino]methyl]oxetane-3-carbonitrile?
The InChIKey is TZUWLGMMALTBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-8(2)11(3)5-9(4-10)6-12-7-9/h8H,5-7H2,1-3H3.
What are the key properties of 3-[[methyl(propan-2-yl)amino]methyl]oxetane-3-carbonitrile?
3-[[methyl(propan-2-yl)amino]methyl]oxetane-3-carbonitrile has a molecular weight of 168.24 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(propan-2-yl)amino]methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 115247840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).