2-methoxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine

C15H29NO2S — CID 116719811

IUPAC2-methoxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
SMILESCOC(C(C)C)C(N)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C15H29NO2S/c1-11(2)14(17-3)13(16)12-4-7-18-15(10-12)5-8-19-9-6-15/h11-14H,4-10,16H2,1-3H3
InChIKeyHMUWDCIZCABPSB-UHFFFAOYSA-N
MW287.47 g/mol
LogP2.68
Rot. Bonds4

About 2-methoxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine

2-methoxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine (PubChem CID 116719811) has the molecular formula C15H29NO2S and a molecular weight of 287.47 g/mol. Its IUPAC name is 2-methoxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine.

Molecular Properties

Compound Name2-methoxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
PubChem CID116719811
Molecular FormulaC15H29NO2S
Molecular Weight287.47 g/mol
Exact Mass287.19
IUPAC Name2-methoxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
SMILESCOC(C(C)C)C(N)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C15H29NO2S/c1-11(2)14(17-3)13(16)12-4-7-18-15(10-12)5-8-19-9-6-15/h11-14H,4-10,16H2,1-3H3
InChIKeyHMUWDCIZCABPSB-UHFFFAOYSA-N
XLogP2.68
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol
CID 79912513
(4,4-dimethylcyclohexyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79910538
methyl 2-hydroxy-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)acetate
CID 79913062
2-methoxy-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-1-amine
CID 116718432
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2,2-dimethoxyethanamine
CID 79911630
N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine
CID 79914536
cyclooctyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 80610523
3-bicyclo[3.1.0]hexanyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018043
[2-methoxy-3-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)butyl]hydrazine
CID 105272226
2,2-difluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
CID 103516939
N-ethyl-2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine
CID 79914163
2-methoxy-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
CID 79915157

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
The IUPAC name of 2-methoxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine (CID 116719811) is 2-methoxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine.
What is the SMILES notation for 2-methoxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
The canonical SMILES for 2-methoxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine is COC(C(C)C)C(N)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 2-methoxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
The InChIKey is HMUWDCIZCABPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2S/c1-11(2)14(17-3)13(16)12-4-7-18-15(10-12)5-8-19-9-6-15/h11-14H,4-10,16H2,1-3H3.
What are the key properties of 2-methoxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
2-methoxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine has a molecular weight of 287.47 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine is sourced from PubChem (CID 116719811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).