[8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine

C15H20ClNO2 — CID 24730063

IUPAC[8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine
SMILESNCC1(c2cccc(Cl)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C15H20ClNO2/c16-13-3-1-2-12(10-13)14(11-17)4-6-15(7-5-14)18-8-9-19-15/h1-3,10H,4-9,11,17H2
InChIKeyJTNDOFORRPLZQI-UHFFFAOYSA-N
MW281.78 g/mol
LogP2.85
Rot. Bonds2

About [8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine

[8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine (PubChem CID 24730063) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is [8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine.

Molecular Properties

Compound Name[8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine
PubChem CID24730063
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name[8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine
SMILESNCC1(c2cccc(Cl)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C15H20ClNO2/c16-13-3-1-2-12(10-13)14(11-17)4-6-15(7-5-14)18-8-9-19-15/h1-3,10H,4-9,11,17H2
InChIKeyJTNDOFORRPLZQI-UHFFFAOYSA-N
XLogP2.85
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine?
The IUPAC name of [8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine (CID 24730063) is [8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine.
What is the SMILES notation for [8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine?
The canonical SMILES for [8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine is NCC1(c2cccc(Cl)c2)CCC2(CC1)OCCO2.
What is the InChIKey of [8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine?
The InChIKey is JTNDOFORRPLZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c16-13-3-1-2-12(10-13)14(11-17)4-6-15(7-5-14)18-8-9-19-15/h1-3,10H,4-9,11,17H2.
What are the key properties of [8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine?
[8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine has a molecular weight of 281.78 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine is sourced from PubChem (CID 24730063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).