8,8-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[4.2.0]octan-7-amine

C17H25NOS — CID 64864010

IUPAC8,8-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C(NCCSc2ccccc2)C2CCCOC21
InChIInChI=1S/C17H25NOS/c1-17(2)15(14-9-6-11-19-16(14)17)18-10-12-20-13-7-4-3-5-8-13/h3-5,7-8,14-16,18H,6,9-12H2,1-2H3
InChIKeyXYDDYODGUBYPBL-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.57
Rot. Bonds5

About 8,8-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[4.2.0]octan-7-amine

8,8-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 64864010) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is 8,8-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name8,8-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID64864010
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name8,8-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C(NCCSc2ccccc2)C2CCCOC21
InChIInChI=1S/C17H25NOS/c1-17(2)15(14-9-6-11-19-16(14)17)18-10-12-20-13-7-4-3-5-8-13/h3-5,7-8,14-16,18H,6,9-12H2,1-2H3
InChIKeyXYDDYODGUBYPBL-UHFFFAOYSA-N
XLogP3.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8,8-dimethyl-N-(2-phenylethyl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863596
8,8-dimethyl-N-(2-phenylpropyl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863032
2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenol
CID 115655104
N-[cyclopropyl(phenyl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64864978
(1S,6R,7R)-8,8-dimethyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 97336213
N'-cyclopropyl-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylethane-1,2-diamine
CID 64865191
2-[2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenoxy]ethanol
CID 75472031
2-[2-[[[(1S,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]amino]methyl]phenoxy]ethanol
CID 97336239
N-(2-iodophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863606
[4-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenyl]methanol
CID 107229831
N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N',N'-dimethylbutane-1,4-diamine
CID 64864993
7,7-dimethyl-N-[2-(2-methylphenyl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 79762694

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of 8,8-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[4.2.0]octan-7-amine (CID 64864010) is 8,8-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for 8,8-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for 8,8-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[4.2.0]octan-7-amine is CC1(C)C(NCCSc2ccccc2)C2CCCOC21.
What is the InChIKey of 8,8-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is XYDDYODGUBYPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-17(2)15(14-9-6-11-19-16(14)17)18-10-12-20-13-7-4-3-5-8-13/h3-5,7-8,14-16,18H,6,9-12H2,1-2H3.
What are the key properties of 8,8-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[4.2.0]octan-7-amine?
8,8-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 291.46 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 64864010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).