3-methoxy-N,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine

C16H31NO2S — CID 103028625

IUPAC3-methoxy-N,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
SMILESCNC(CC(C)(C)OC)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H31NO2S/c1-15(2,18-4)12-14(17-3)13-5-8-19-16(11-13)6-9-20-10-7-16/h13-14,17H,5-12H2,1-4H3
InChIKeyNXBUNWRAIZTTEF-UHFFFAOYSA-N
MW301.50 g/mol
LogP3.08
Rot. Bonds5

About 3-methoxy-N,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine

3-methoxy-N,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine (PubChem CID 103028625) has the molecular formula C16H31NO2S and a molecular weight of 301.50 g/mol. Its IUPAC name is 3-methoxy-N,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine.

Molecular Properties

Compound Name3-methoxy-N,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
PubChem CID103028625
Molecular FormulaC16H31NO2S
Molecular Weight301.50 g/mol
Exact Mass301.21
IUPAC Name3-methoxy-N,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
SMILESCNC(CC(C)(C)OC)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H31NO2S/c1-15(2,18-4)12-14(17-3)13-5-8-19-16(11-13)6-9-20-10-7-16/h13-14,17H,5-12H2,1-4H3
InChIKeyNXBUNWRAIZTTEF-UHFFFAOYSA-N
XLogP3.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
The IUPAC name of 3-methoxy-N,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine (CID 103028625) is 3-methoxy-N,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine.
What is the SMILES notation for 3-methoxy-N,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
The canonical SMILES for 3-methoxy-N,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine is CNC(CC(C)(C)OC)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 3-methoxy-N,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
The InChIKey is NXBUNWRAIZTTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2S/c1-15(2,18-4)12-14(17-3)13-5-8-19-16(11-13)6-9-20-10-7-16/h13-14,17H,5-12H2,1-4H3.
What are the key properties of 3-methoxy-N,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine?
3-methoxy-N,3-dimethyl-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, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine is sourced from PubChem (CID 103028625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).