3-[[methyl(propyl)amino]methyl]oxetane-3-carbonitrile

C9H16N2O — CID 115247837

IUPAC3-[[methyl(propyl)amino]methyl]oxetane-3-carbonitrile
SMILESCCCN(C)CC1(C#N)COC1
InChIInChI=1S/C9H16N2O/c1-3-4-11(2)6-9(5-10)7-12-8-9/h3-4,6-8H2,1-2H3
InChIKeyMOZRDQQLZAIGKU-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.87
Rot. Bonds4

About 3-[[methyl(propyl)amino]methyl]oxetane-3-carbonitrile

3-[[methyl(propyl)amino]methyl]oxetane-3-carbonitrile (PubChem CID 115247837) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-[[methyl(propyl)amino]methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[[methyl(propyl)amino]methyl]oxetane-3-carbonitrile
PubChem CID115247837
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-[[methyl(propyl)amino]methyl]oxetane-3-carbonitrile
SMILESCCCN(C)CC1(C#N)COC1
InChIInChI=1S/C9H16N2O/c1-3-4-11(2)6-9(5-10)7-12-8-9/h3-4,6-8H2,1-2H3
InChIKeyMOZRDQQLZAIGKU-UHFFFAOYSA-N
XLogP0.87
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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(propyl)amino]methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[[methyl(propyl)amino]methyl]oxetane-3-carbonitrile (CID 115247837) is 3-[[methyl(propyl)amino]methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[[methyl(propyl)amino]methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[[methyl(propyl)amino]methyl]oxetane-3-carbonitrile is CCCN(C)CC1(C#N)COC1.
What is the InChIKey of 3-[[methyl(propyl)amino]methyl]oxetane-3-carbonitrile?
The InChIKey is MOZRDQQLZAIGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-3-4-11(2)6-9(5-10)7-12-8-9/h3-4,6-8H2,1-2H3.
What are the key properties of 3-[[methyl(propyl)amino]methyl]oxetane-3-carbonitrile?
3-[[methyl(propyl)amino]methyl]oxetane-3-carbonitrile has a molecular weight of 168.24 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(propyl)amino]methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 115247837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).