2-(2-bicyclo[2.2.1]heptanyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine

C18H31NOS — CID 105017677

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
SMILESCNC(CC1CC2CCC1C2)C1CCOC2(CCSC2)C1
InChIInChI=1S/C18H31NOS/c1-19-17(10-16-9-13-2-3-14(16)8-13)15-4-6-20-18(11-15)5-7-21-12-18/h13-17,19H,2-12H2,1H3
InChIKeyPPCJIQASDPYNOK-UHFFFAOYSA-N
MW309.52 g/mol
LogP3.70
Rot. Bonds4

About 2-(2-bicyclo[2.2.1]heptanyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine

2-(2-bicyclo[2.2.1]heptanyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine (PubChem CID 105017677) has the molecular formula C18H31NOS and a molecular weight of 309.52 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
PubChem CID105017677
Molecular FormulaC18H31NOS
Molecular Weight309.52 g/mol
Exact Mass309.21
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
SMILESCNC(CC1CC2CCC1C2)C1CCOC2(CCSC2)C1
InChIInChI=1S/C18H31NOS/c1-19-17(10-16-9-13-2-3-14(16)8-13)15-4-6-20-18(11-15)5-7-21-12-18/h13-17,19H,2-12H2,1H3
InChIKeyPPCJIQASDPYNOK-UHFFFAOYSA-N
XLogP3.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-bicyclo[2.2.1]heptanyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine with MolForge

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Related Compounds

[2-cyclopentyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethyl]hydrazine
CID 105325944
N-methyl-3-(oxan-2-yl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-amine
CID 105017880
N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-(oxolan-2-yl)ethanamine
CID 79914621
N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-pyridin-4-ylpropan-1-amine
CID 105170669
N-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)-2-(thian-4-yl)ethanamine
CID 105166263
N-ethyl-2-methylsulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
CID 79914201
2-cyclobutyl-N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 103169206
2,2-diethoxy-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
CID 79911289
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,2-dimethylcyclopropyl)-N-methylethanamine
CID 107004762
N-[cyclopentyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 79914457
3-methoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine
CID 79914460
4-ethoxy-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
CID 105170822

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine (CID 105017677) is 2-(2-bicyclo[2.2.1]heptanyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine is CNC(CC1CC2CCC1C2)C1CCOC2(CCSC2)C1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine?
The InChIKey is PPCJIQASDPYNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NOS/c1-19-17(10-16-9-13-2-3-14(16)8-13)15-4-6-20-18(11-15)5-7-21-12-18/h13-17,19H,2-12H2,1H3.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine?
2-(2-bicyclo[2.2.1]heptanyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine has a molecular weight of 309.52 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine is sourced from PubChem (CID 105017677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).