8-(propylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile

C12H20N2O2 — CID 28901074

IUPAC8-(propylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESCCCNC1(C#N)CCC2(CC1)OCCO2
InChIInChI=1S/C12H20N2O2/c1-2-7-14-11(10-13)3-5-12(6-4-11)15-8-9-16-12/h14H,2-9H2,1H3
InChIKeyXIGPRFGXQGHVLX-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.57
Rot. Bonds3

About 8-(propylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile

8-(propylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile (PubChem CID 28901074) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 8-(propylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile.

Molecular Properties

Compound Name8-(propylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
PubChem CID28901074
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name8-(propylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESCCCNC1(C#N)CCC2(CC1)OCCO2
InChIInChI=1S/C12H20N2O2/c1-2-7-14-11(10-13)3-5-12(6-4-11)15-8-9-16-12/h14H,2-9H2,1H3
InChIKeyXIGPRFGXQGHVLX-UHFFFAOYSA-N
XLogP1.57
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(propylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The IUPAC name of 8-(propylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile (CID 28901074) is 8-(propylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile.
What is the SMILES notation for 8-(propylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The canonical SMILES for 8-(propylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile is CCCNC1(C#N)CCC2(CC1)OCCO2.
What is the InChIKey of 8-(propylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The InChIKey is XIGPRFGXQGHVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-2-7-14-11(10-13)3-5-12(6-4-11)15-8-9-16-12/h14H,2-9H2,1H3.
What are the key properties of 8-(propylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
8-(propylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile has a molecular weight of 224.30 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(propylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile is sourced from PubChem (CID 28901074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).