(5S,9S)-2-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine

C18H27ClN2O2 — CID 124810413

IUPAC(5S,9S)-2-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine
SMILESCN(C)[C@H]1CCO[C@@]2(CCN(CCOc3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C18H27ClN2O2/c1-20(2)16-7-11-23-18(13-16)8-9-21(14-18)10-12-22-17-5-3-15(19)4-6-17/h3-6,16H,7-14H2,1-2H3/t16-,18-/m0/s1
InChIKeyVGPREDIGAOMVRC-WMZOPIPTSA-N
MW338.88 g/mol
LogP2.90
Rot. Bonds5

About (5S,9S)-2-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine

(5S,9S)-2-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine (PubChem CID 124810413) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is (5S,9S)-2-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine.

Molecular Properties

Compound Name(5S,9S)-2-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine
PubChem CID124810413
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Name(5S,9S)-2-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine
SMILESCN(C)[C@H]1CCO[C@@]2(CCN(CCOc3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C18H27ClN2O2/c1-20(2)16-7-11-23-18(13-16)8-9-21(14-18)10-12-22-17-5-3-15(19)4-6-17/h3-6,16H,7-14H2,1-2H3/t16-,18-/m0/s1
InChIKeyVGPREDIGAOMVRC-WMZOPIPTSA-N
XLogP2.90
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,9S)-2-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine?
The IUPAC name of (5S,9S)-2-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine (CID 124810413) is (5S,9S)-2-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine.
What is the SMILES notation for (5S,9S)-2-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine?
The canonical SMILES for (5S,9S)-2-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine is CN(C)[C@H]1CCO[C@@]2(CCN(CCOc3ccc(Cl)cc3)C2)C1.
What is the InChIKey of (5S,9S)-2-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine?
The InChIKey is VGPREDIGAOMVRC-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H27ClN2O2/c1-20(2)16-7-11-23-18(13-16)8-9-21(14-18)10-12-22-17-5-3-15(19)4-6-17/h3-6,16H,7-14H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of (5S,9S)-2-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine?
(5S,9S)-2-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine has a molecular weight of 338.88 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-2-[2-(4-chlorophenoxy)ethyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine is sourced from PubChem (CID 124810413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).