(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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Related Compounds

(5S,9S)-2-[(2-chlorophenyl)methyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine
CID 124806617
(4R)-N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96574016
4-[[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzonitrile
CID 131640622
5-chloro-1'-(2-phenoxyethyl)spiro[3H-1-benzofuran-2,3'-pyrrolidine]
CID 121418637
1-[2-(4-chlorophenoxy)ethyl]-4-methylazepan-4-ol
CID 107407990
8-[(4-methoxyphenyl)methyl]-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 131639696
(5R,9R)-2-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;2,2,2-trifluoroacetic acid
CID 155847661
2-(2,5-difluorophenoxy)-1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 131696926
1-[2-(4-aminophenoxy)ethyl]-N,N-dimethylpyrrolidin-3-amine
CID 63166050
(4S)-9-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 98895506
1-[2-(4-chlorophenoxy)ethyl]-3-(hydroxymethyl)piperidin-3-ol
CID 56884401
4-[2-(4-fluorophenoxy)ethyl]-9-(pyrimidin-5-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 131926555

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).