3-(1,4-dioxan-2-ylmethylamino)butanenitrile

C9H16N2O2 — CID 61023296

IUPAC3-(1,4-dioxan-2-ylmethylamino)butanenitrile
SMILESCC(CC#N)NCC1COCCO1
InChIInChI=1S/C9H16N2O2/c1-8(2-3-10)11-6-9-7-12-4-5-13-9/h8-9,11H,2,4-7H2,1H3
InChIKeyFUZQSSROQAIVLL-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.29
Rot. Bonds4

About 3-(1,4-dioxan-2-ylmethylamino)butanenitrile

3-(1,4-dioxan-2-ylmethylamino)butanenitrile (PubChem CID 61023296) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-(1,4-dioxan-2-ylmethylamino)butanenitrile.

Molecular Properties

Compound Name3-(1,4-dioxan-2-ylmethylamino)butanenitrile
PubChem CID61023296
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name3-(1,4-dioxan-2-ylmethylamino)butanenitrile
SMILESCC(CC#N)NCC1COCCO1
InChIInChI=1S/C9H16N2O2/c1-8(2-3-10)11-6-9-7-12-4-5-13-9/h8-9,11H,2,4-7H2,1H3
InChIKeyFUZQSSROQAIVLL-UHFFFAOYSA-N
XLogP0.29
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxan-2-ylmethylamino)butanenitrile?
The IUPAC name of 3-(1,4-dioxan-2-ylmethylamino)butanenitrile (CID 61023296) is 3-(1,4-dioxan-2-ylmethylamino)butanenitrile.
What is the SMILES notation for 3-(1,4-dioxan-2-ylmethylamino)butanenitrile?
The canonical SMILES for 3-(1,4-dioxan-2-ylmethylamino)butanenitrile is CC(CC#N)NCC1COCCO1.
What is the InChIKey of 3-(1,4-dioxan-2-ylmethylamino)butanenitrile?
The InChIKey is FUZQSSROQAIVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-8(2-3-10)11-6-9-7-12-4-5-13-9/h8-9,11H,2,4-7H2,1H3.
What are the key properties of 3-(1,4-dioxan-2-ylmethylamino)butanenitrile?
3-(1,4-dioxan-2-ylmethylamino)butanenitrile has a molecular weight of 184.24 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxan-2-ylmethylamino)butanenitrile is sourced from PubChem (CID 61023296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).