3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylaniline

C15H21NO2 — CID 125450132

IUPAC3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylaniline
SMILESCc1c(N)cccc1C1CCC2(CC1)OCCO2
InChIInChI=1S/C15H21NO2/c1-11-13(3-2-4-14(11)16)12-5-7-15(8-6-12)17-9-10-18-15/h2-4,12H,5-10,16H2,1H3
InChIKeyUWBRNGDOMDRNGA-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.98
Rot. Bonds1

About 3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylaniline

3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylaniline (PubChem CID 125450132) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylaniline.

Molecular Properties

Compound Name3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylaniline
PubChem CID125450132
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylaniline
SMILESCc1c(N)cccc1C1CCC2(CC1)OCCO2
InChIInChI=1S/C15H21NO2/c1-11-13(3-2-4-14(11)16)12-5-7-15(8-6-12)17-9-10-18-15/h2-4,12H,5-10,16H2,1H3
InChIKeyUWBRNGDOMDRNGA-UHFFFAOYSA-N
XLogP2.98
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylaniline?
The IUPAC name of 3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylaniline (CID 125450132) is 3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylaniline.
What is the SMILES notation for 3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylaniline?
The canonical SMILES for 3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylaniline is Cc1c(N)cccc1C1CCC2(CC1)OCCO2.
What is the InChIKey of 3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylaniline?
The InChIKey is UWBRNGDOMDRNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11-13(3-2-4-14(11)16)12-5-7-15(8-6-12)17-9-10-18-15/h2-4,12H,5-10,16H2,1H3.
What are the key properties of 3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylaniline?
3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylaniline has a molecular weight of 247.34 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylaniline is sourced from PubChem (CID 125450132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).