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

C10H18N2O2 — CID 61024470

IUPAC3-(1,4-dioxan-2-ylmethylamino)pentanenitrile
SMILESCCC(CC#N)NCC1COCCO1
InChIInChI=1S/C10H18N2O2/c1-2-9(3-4-11)12-7-10-8-13-5-6-14-10/h9-10,12H,2-3,5-8H2,1H3
InChIKeyZNGYTCLLHXCLPX-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.68
Rot. Bonds5

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

3-(1,4-dioxan-2-ylmethylamino)pentanenitrile (PubChem CID 61024470) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-(1,4-dioxan-2-ylmethylamino)pentanenitrile.

Molecular Properties

Compound Name3-(1,4-dioxan-2-ylmethylamino)pentanenitrile
PubChem CID61024470
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name3-(1,4-dioxan-2-ylmethylamino)pentanenitrile
SMILESCCC(CC#N)NCC1COCCO1
InChIInChI=1S/C10H18N2O2/c1-2-9(3-4-11)12-7-10-8-13-5-6-14-10/h9-10,12H,2-3,5-8H2,1H3
InChIKeyZNGYTCLLHXCLPX-UHFFFAOYSA-N
XLogP0.68
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.68
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)pentanenitrile?
The IUPAC name of 3-(1,4-dioxan-2-ylmethylamino)pentanenitrile (CID 61024470) is 3-(1,4-dioxan-2-ylmethylamino)pentanenitrile.
What is the SMILES notation for 3-(1,4-dioxan-2-ylmethylamino)pentanenitrile?
The canonical SMILES for 3-(1,4-dioxan-2-ylmethylamino)pentanenitrile is CCC(CC#N)NCC1COCCO1.
What is the InChIKey of 3-(1,4-dioxan-2-ylmethylamino)pentanenitrile?
The InChIKey is ZNGYTCLLHXCLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-2-9(3-4-11)12-7-10-8-13-5-6-14-10/h9-10,12H,2-3,5-8H2,1H3.
What are the key properties of 3-(1,4-dioxan-2-ylmethylamino)pentanenitrile?
3-(1,4-dioxan-2-ylmethylamino)pentanenitrile has a molecular weight of 198.27 g/mol, XLogP of 0.68, 5 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)pentanenitrile is sourced from PubChem (CID 61024470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).