7-(2,3,5-trimethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-amine

C17H25NO3 — CID 43118072

IUPAC7-(2,3,5-trimethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCc1cc(C)c(C)c(OC2CC3(CCC2N)OCCO3)c1
InChIInChI=1S/C17H25NO3/c1-11-8-12(2)13(3)15(9-11)21-16-10-17(5-4-14(16)18)19-6-7-20-17/h8-9,14,16H,4-7,10,18H2,1-3H3
InChIKeyPELNKIPSIGWQLM-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.61
Rot. Bonds2

About 7-(2,3,5-trimethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-amine

7-(2,3,5-trimethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 43118072) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 7-(2,3,5-trimethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound Name7-(2,3,5-trimethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID43118072
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name7-(2,3,5-trimethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCc1cc(C)c(C)c(OC2CC3(CCC2N)OCCO3)c1
InChIInChI=1S/C17H25NO3/c1-11-8-12(2)13(3)15(9-11)21-16-10-17(5-4-14(16)18)19-6-7-20-17/h8-9,14,16H,4-7,10,18H2,1-3H3
InChIKeyPELNKIPSIGWQLM-UHFFFAOYSA-N
XLogP2.61
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3,5-trimethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of 7-(2,3,5-trimethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-amine (CID 43118072) is 7-(2,3,5-trimethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for 7-(2,3,5-trimethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for 7-(2,3,5-trimethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-amine is Cc1cc(C)c(C)c(OC2CC3(CCC2N)OCCO3)c1.
What is the InChIKey of 7-(2,3,5-trimethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is PELNKIPSIGWQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-11-8-12(2)13(3)15(9-11)21-16-10-17(5-4-14(16)18)19-6-7-20-17/h8-9,14,16H,4-7,10,18H2,1-3H3.
What are the key properties of 7-(2,3,5-trimethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-amine?
7-(2,3,5-trimethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 291.39 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3,5-trimethylphenoxy)-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 43118072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).