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

C16H31NO2S — CID 116716712

IUPAC2-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
SMILESCCOC(CC)C(NC)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H31NO2S/c1-4-14(18-5-2)15(17-3)13-6-9-19-16(12-13)7-10-20-11-8-16/h13-15,17H,4-12H2,1-3H3
InChIKeyVQTOTUNKIKJHDE-UHFFFAOYSA-N
MW301.50 g/mol
LogP3.08
Rot. Bonds6

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

2-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine (PubChem CID 116716712) has the molecular formula C16H31NO2S and a molecular weight of 301.50 g/mol. Its IUPAC name is 2-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine.

Molecular Properties

Compound Name2-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
PubChem CID116716712
Molecular FormulaC16H31NO2S
Molecular Weight301.50 g/mol
Exact Mass301.21
IUPAC Name2-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
SMILESCCOC(CC)C(NC)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H31NO2S/c1-4-14(18-5-2)15(17-3)13-6-9-19-16(12-13)7-10-20-11-8-16/h13-15,17H,4-12H2,1-3H3
InChIKeyVQTOTUNKIKJHDE-UHFFFAOYSA-N
XLogP3.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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

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Related Compounds

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
2,2-diethoxy-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
CID 79911289
2-ethoxy-N-ethyl-1-(1-oxaspiro[5.5]undecan-4-yl)butan-1-amine
CID 116716937
N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine
CID 79914536
N-ethyl-2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine
CID 79914163
4-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
CID 105170822
2-ethoxy-N,3,3-trimethyl-1-(5-oxaspiro[3.5]nonan-8-yl)butan-1-amine
CID 116725429
2-ethoxy-1-(6-oxaspiro[4.5]decan-9-yl)butan-1-ol
CID 116711129
N-ethyl-2,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
CID 105018116
3-methoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine
CID 79914460
1-(2,2-dimethylcyclopropyl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 107004814

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
The IUPAC name of 2-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine (CID 116716712) is 2-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine.
What is the SMILES notation for 2-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
The canonical SMILES for 2-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine is CCOC(CC)C(NC)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 2-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
The InChIKey is VQTOTUNKIKJHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2S/c1-4-14(18-5-2)15(17-3)13-6-9-19-16(12-13)7-10-20-11-8-16/h13-15,17H,4-12H2,1-3H3.
What are the key properties of 2-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
2-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, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine is sourced from PubChem (CID 116716712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).