3-[(4,4-dimethyloxolan-3-yl)amino]propanenitrile

C9H16N2O — CID 126990605

IUPAC3-[(4,4-dimethyloxolan-3-yl)amino]propanenitrile
SMILESCC1(C)COCC1NCCC#N
InChIInChI=1S/C9H16N2O/c1-9(2)7-12-6-8(9)11-5-3-4-10/h8,11H,3,5-7H2,1-2H3
InChIKeyNVELWCKPYIQIMC-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.91
Rot. Bonds3

About 3-[(4,4-dimethyloxolan-3-yl)amino]propanenitrile

3-[(4,4-dimethyloxolan-3-yl)amino]propanenitrile (PubChem CID 126990605) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-[(4,4-dimethyloxolan-3-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(4,4-dimethyloxolan-3-yl)amino]propanenitrile
PubChem CID126990605
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-[(4,4-dimethyloxolan-3-yl)amino]propanenitrile
SMILESCC1(C)COCC1NCCC#N
InChIInChI=1S/C9H16N2O/c1-9(2)7-12-6-8(9)11-5-3-4-10/h8,11H,3,5-7H2,1-2H3
InChIKeyNVELWCKPYIQIMC-UHFFFAOYSA-N
XLogP0.91
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-dimethyloxolan-3-yl)amino]propanenitrile?
The IUPAC name of 3-[(4,4-dimethyloxolan-3-yl)amino]propanenitrile (CID 126990605) is 3-[(4,4-dimethyloxolan-3-yl)amino]propanenitrile.
What is the SMILES notation for 3-[(4,4-dimethyloxolan-3-yl)amino]propanenitrile?
The canonical SMILES for 3-[(4,4-dimethyloxolan-3-yl)amino]propanenitrile is CC1(C)COCC1NCCC#N.
What is the InChIKey of 3-[(4,4-dimethyloxolan-3-yl)amino]propanenitrile?
The InChIKey is NVELWCKPYIQIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-9(2)7-12-6-8(9)11-5-3-4-10/h8,11H,3,5-7H2,1-2H3.
What are the key properties of 3-[(4,4-dimethyloxolan-3-yl)amino]propanenitrile?
3-[(4,4-dimethyloxolan-3-yl)amino]propanenitrile has a molecular weight of 168.24 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-dimethyloxolan-3-yl)amino]propanenitrile is sourced from PubChem (CID 126990605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).