3-(oxolan-3-ylmethylamino)butanenitrile

C9H16N2O — CID 61039362

IUPAC3-(oxolan-3-ylmethylamino)butanenitrile
SMILESCC(CC#N)NCC1CCOC1
InChIInChI=1S/C9H16N2O/c1-8(2-4-10)11-6-9-3-5-12-7-9/h8-9,11H,2-3,5-7H2,1H3
InChIKeyQGESMIVLPCZPQK-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.91
Rot. Bonds4

About 3-(oxolan-3-ylmethylamino)butanenitrile

3-(oxolan-3-ylmethylamino)butanenitrile (PubChem CID 61039362) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-(oxolan-3-ylmethylamino)butanenitrile.

Molecular Properties

Compound Name3-(oxolan-3-ylmethylamino)butanenitrile
PubChem CID61039362
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-(oxolan-3-ylmethylamino)butanenitrile
SMILESCC(CC#N)NCC1CCOC1
InChIInChI=1S/C9H16N2O/c1-8(2-4-10)11-6-9-3-5-12-7-9/h8-9,11H,2-3,5-7H2,1H3
InChIKeyQGESMIVLPCZPQK-UHFFFAOYSA-N
XLogP0.91
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-3-ylmethylamino)butanenitrile?
The IUPAC name of 3-(oxolan-3-ylmethylamino)butanenitrile (CID 61039362) is 3-(oxolan-3-ylmethylamino)butanenitrile.
What is the SMILES notation for 3-(oxolan-3-ylmethylamino)butanenitrile?
The canonical SMILES for 3-(oxolan-3-ylmethylamino)butanenitrile is CC(CC#N)NCC1CCOC1.
What is the InChIKey of 3-(oxolan-3-ylmethylamino)butanenitrile?
The InChIKey is QGESMIVLPCZPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-8(2-4-10)11-6-9-3-5-12-7-9/h8-9,11H,2-3,5-7H2,1H3.
What are the key properties of 3-(oxolan-3-ylmethylamino)butanenitrile?
3-(oxolan-3-ylmethylamino)butanenitrile has a molecular weight of 168.24 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-3-ylmethylamino)butanenitrile is sourced from PubChem (CID 61039362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).