8-(3-hydroxypropylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile

C12H20N2O3 — CID 62588215

IUPAC8-(3-hydroxypropylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESN#CC1(NCCCO)CCC2(CC1)OCCO2
InChIInChI=1S/C12H20N2O3/c13-10-11(14-6-1-7-15)2-4-12(5-3-11)16-8-9-17-12/h14-15H,1-9H2
InChIKeyBEOZDOJVDIKWIL-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.54
Rot. Bonds4

About 8-(3-hydroxypropylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile

8-(3-hydroxypropylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile (PubChem CID 62588215) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 8-(3-hydroxypropylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile.

Molecular Properties

Compound Name8-(3-hydroxypropylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
PubChem CID62588215
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name8-(3-hydroxypropylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESN#CC1(NCCCO)CCC2(CC1)OCCO2
InChIInChI=1S/C12H20N2O3/c13-10-11(14-6-1-7-15)2-4-12(5-3-11)16-8-9-17-12/h14-15H,1-9H2
InChIKeyBEOZDOJVDIKWIL-UHFFFAOYSA-N
XLogP0.54
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 8-(3-hydroxypropylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The IUPAC name of 8-(3-hydroxypropylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile (CID 62588215) is 8-(3-hydroxypropylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile.
What is the SMILES notation for 8-(3-hydroxypropylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The canonical SMILES for 8-(3-hydroxypropylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile is N#CC1(NCCCO)CCC2(CC1)OCCO2.
What is the InChIKey of 8-(3-hydroxypropylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The InChIKey is BEOZDOJVDIKWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c13-10-11(14-6-1-7-15)2-4-12(5-3-11)16-8-9-17-12/h14-15H,1-9H2.
What are the key properties of 8-(3-hydroxypropylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
8-(3-hydroxypropylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile has a molecular weight of 240.30 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-hydroxypropylamino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile is sourced from PubChem (CID 62588215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).