9-[butyl(methyl)amino]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecane-9-carbonitrile

C17H30N2O2 — CID 57278307

IUPAC9-[butyl(methyl)amino]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecane-9-carbonitrile
SMILESCCCCN(C)C1(C#N)CCC2(CC1)OCC(C)(C)CO2
InChIInChI=1S/C17H30N2O2/c1-5-6-11-19(4)16(12-18)7-9-17(10-8-16)20-13-15(2,3)14-21-17/h5-11,13-14H2,1-4H3
InChIKeyJYLXSXVHCRNAKL-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.32
Rot. Bonds4

About 9-[butyl(methyl)amino]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecane-9-carbonitrile

9-[butyl(methyl)amino]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecane-9-carbonitrile (PubChem CID 57278307) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 9-[butyl(methyl)amino]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecane-9-carbonitrile.

Molecular Properties

Compound Name9-[butyl(methyl)amino]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecane-9-carbonitrile
PubChem CID57278307
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name9-[butyl(methyl)amino]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecane-9-carbonitrile
SMILESCCCCN(C)C1(C#N)CCC2(CC1)OCC(C)(C)CO2
InChIInChI=1S/C17H30N2O2/c1-5-6-11-19(4)16(12-18)7-9-17(10-8-16)20-13-15(2,3)14-21-17/h5-11,13-14H2,1-4H3
InChIKeyJYLXSXVHCRNAKL-UHFFFAOYSA-N
XLogP3.32
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[butyl(methyl)amino]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecane-9-carbonitrile?
The IUPAC name of 9-[butyl(methyl)amino]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecane-9-carbonitrile (CID 57278307) is 9-[butyl(methyl)amino]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecane-9-carbonitrile.
What is the SMILES notation for 9-[butyl(methyl)amino]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecane-9-carbonitrile?
The canonical SMILES for 9-[butyl(methyl)amino]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecane-9-carbonitrile is CCCCN(C)C1(C#N)CCC2(CC1)OCC(C)(C)CO2.
What is the InChIKey of 9-[butyl(methyl)amino]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecane-9-carbonitrile?
The InChIKey is JYLXSXVHCRNAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-5-6-11-19(4)16(12-18)7-9-17(10-8-16)20-13-15(2,3)14-21-17/h5-11,13-14H2,1-4H3.
What are the key properties of 9-[butyl(methyl)amino]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecane-9-carbonitrile?
9-[butyl(methyl)amino]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecane-9-carbonitrile has a molecular weight of 294.44 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[butyl(methyl)amino]-3,3-dimethyl-1,5-dioxaspiro[5.5]undecane-9-carbonitrile is sourced from PubChem (CID 57278307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).