4-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine

C16H31NO2S — CID 105170822

IUPAC4-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
SMILESCCOCCCC(NC)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H31NO2S/c1-3-18-9-4-5-15(17-2)14-6-10-19-16(13-14)7-11-20-12-8-16/h14-15,17H,3-13H2,1-2H3
InChIKeyXNGIMVSJCCLXDP-UHFFFAOYSA-N
MW301.50 g/mol
LogP3.08
Rot. Bonds7

About 4-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine

4-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine (PubChem CID 105170822) has the molecular formula C16H31NO2S and a molecular weight of 301.50 g/mol. Its IUPAC name is 4-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine.

Molecular Properties

Compound Name4-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
PubChem CID105170822
Molecular FormulaC16H31NO2S
Molecular Weight301.50 g/mol
Exact Mass301.21
IUPAC Name4-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
SMILESCCOCCCC(NC)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H31NO2S/c1-3-18-9-4-5-15(17-2)14-6-10-19-16(13-14)7-11-20-12-8-16/h14-15,17H,3-13H2,1-2H3
InChIKeyXNGIMVSJCCLXDP-UHFFFAOYSA-N
XLogP3.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine
CID 79914460
2-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine
CID 79915212
N,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
CID 79914209
1-(2,6-dioxaspiro[4.5]decan-9-yl)-4-methoxy-N-methylbutan-1-amine
CID 79914979
N-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)-3-propoxypropan-1-amine
CID 105169809
2-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
CID 116716712
N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-(oxolan-2-yl)ethanamine
CID 79914621
2,2-diethoxy-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
CID 79911289
N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine
CID 79914536
N-methyl-3-(oxan-2-yl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-amine
CID 105017880
N-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)-2-(thian-4-yl)ethanamine
CID 105166263
1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylpentan-1-amine
CID 79911806

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
The IUPAC name of 4-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine (CID 105170822) is 4-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine.
What is the SMILES notation for 4-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
The canonical SMILES for 4-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine is CCOCCCC(NC)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 4-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
The InChIKey is XNGIMVSJCCLXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2S/c1-3-18-9-4-5-15(17-2)14-6-10-19-16(13-14)7-11-20-12-8-16/h14-15,17H,3-13H2,1-2H3.
What are the key properties of 4-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
4-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine has a molecular weight of 301.50 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine is sourced from PubChem (CID 105170822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).