8,8-dimethyl-7-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine

C16H32N2OS — CID 114948308

IUPAC8,8-dimethyl-7-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCCC(CSC)N(C)CC1(N)C2CCCOC2C1(C)C
InChIInChI=1S/C16H32N2OS/c1-6-12(10-20-5)18(4)11-16(17)13-8-7-9-19-14(13)15(16,2)3/h12-14H,6-11,17H2,1-5H3
InChIKeyQKOGMZLUBYJJSU-UHFFFAOYSA-N
MW300.51 g/mol
LogP2.59
Rot. Bonds6

About 8,8-dimethyl-7-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine

8,8-dimethyl-7-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 114948308) has the molecular formula C16H32N2OS and a molecular weight of 300.51 g/mol. Its IUPAC name is 8,8-dimethyl-7-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name8,8-dimethyl-7-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID114948308
Molecular FormulaC16H32N2OS
Molecular Weight300.51 g/mol
Exact Mass300.22
IUPAC Name8,8-dimethyl-7-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCCC(CSC)N(C)CC1(N)C2CCCOC2C1(C)C
InChIInChI=1S/C16H32N2OS/c1-6-12(10-20-5)18(4)11-16(17)13-8-7-9-19-14(13)15(16,2)3/h12-14H,6-11,17H2,1-5H3
InChIKeyQKOGMZLUBYJJSU-UHFFFAOYSA-N
XLogP2.59
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.51
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8,8-dimethyl-7-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine with MolForge

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Related Compounds

8,8-Dimethyl-7-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 102884251
8,8-Dimethyl-7-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 102913395
N'-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102994235
2-N-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)methyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103189448
7-[(2,2-Dimethylbutylamino)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 103462195
8,8-Dimethyl-7-[(4-propan-2-ylpiperidin-1-yl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 103497475
7-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 104985317
7-[(1,1-Dioxo-1,4-thiazepan-4-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 105562111
7-[(2,4-Dimethyl-1,4-diazepan-1-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 105590722
7-[(2,4-Dimethylpiperazin-1-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 105590903
8,8-Dimethyl-7-[(2,2,3-trimethylbutylamino)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 105699038
7-[[Cyclobutylmethyl(ethyl)amino]methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 107399334

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-7-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of 8,8-dimethyl-7-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine (CID 114948308) is 8,8-dimethyl-7-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for 8,8-dimethyl-7-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for 8,8-dimethyl-7-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine is CCC(CSC)N(C)CC1(N)C2CCCOC2C1(C)C.
What is the InChIKey of 8,8-dimethyl-7-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is QKOGMZLUBYJJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2OS/c1-6-12(10-20-5)18(4)11-16(17)13-8-7-9-19-14(13)15(16,2)3/h12-14H,6-11,17H2,1-5H3.
What are the key properties of 8,8-dimethyl-7-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine?
8,8-dimethyl-7-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 300.51 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-7-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 114948308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).