3-methoxy-3-methyl-1-(3-methylsulfonylcyclohexyl)-N-propylbutan-1-amine

C16H33NO3S — CID 103028585

IUPAC3-methoxy-3-methyl-1-(3-methylsulfonylcyclohexyl)-N-propylbutan-1-amine
SMILESCCCNC(CC(C)(C)OC)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C16H33NO3S/c1-6-10-17-15(12-16(2,3)20-4)13-8-7-9-14(11-13)21(5,18)19/h13-15,17H,6-12H2,1-5H3
InChIKeyGIBFZHWDLMBPAC-UHFFFAOYSA-N
MW319.51 g/mol
LogP2.77
Rot. Bonds8

About 3-methoxy-3-methyl-1-(3-methylsulfonylcyclohexyl)-N-propylbutan-1-amine

3-methoxy-3-methyl-1-(3-methylsulfonylcyclohexyl)-N-propylbutan-1-amine (PubChem CID 103028585) has the molecular formula C16H33NO3S and a molecular weight of 319.51 g/mol. Its IUPAC name is 3-methoxy-3-methyl-1-(3-methylsulfonylcyclohexyl)-N-propylbutan-1-amine.

Molecular Properties

Compound Name3-methoxy-3-methyl-1-(3-methylsulfonylcyclohexyl)-N-propylbutan-1-amine
PubChem CID103028585
Molecular FormulaC16H33NO3S
Molecular Weight319.51 g/mol
Exact Mass319.22
IUPAC Name3-methoxy-3-methyl-1-(3-methylsulfonylcyclohexyl)-N-propylbutan-1-amine
SMILESCCCNC(CC(C)(C)OC)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C16H33NO3S/c1-6-10-17-15(12-16(2,3)20-4)13-8-7-9-14(11-13)21(5,18)19/h13-15,17H,6-12H2,1-5H3
InChIKeyGIBFZHWDLMBPAC-UHFFFAOYSA-N
XLogP2.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.51
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3-methylsulfonylcyclohexyl)-2-(oxolan-3-yl)ethyl]propan-1-amine
CID 103987433
1-(3-ethylcyclohexyl)-4-methoxy-4-methyl-N-propylpentan-1-amine
CID 103035736
N-ethyl-1-(3-methylsulfonylcyclohexyl)octan-1-amine
CID 105014365
N-ethyl-3-methyl-1-(3-methylsulfonylcyclohexyl)pentan-1-amine
CID 105014219
N,3,5,5-tetramethyl-1-(3-methylsulfonylcyclohexyl)hexan-1-amine
CID 105014333
N-[(3-methylsulfonylcyclohexyl)-(thian-2-yl)methyl]propan-1-amine
CID 80627783
dimethyl 2-(3-methylsulfonylcyclohexyl)propanedioate
CID 103972496
2,2-dimethyl-1-(3-methylsulfonylcyclohexyl)butan-1-ol
CID 115822140
2-cycloheptyl-N-methyl-1-(3-methylsulfonylcyclohexyl)ethanamine
CID 105014178
N-[(5-chlorofuran-2-yl)-(3-methylsulfonylcyclohexyl)methyl]propan-1-amine
CID 106692659
N-ethyl-1-(3-methylsulfonylcyclohexyl)-2-propylpentan-1-amine
CID 105014322
3-(2,2-difluoroethoxy)-N-ethyl-1-(3-methylsulfonylcyclohexyl)propan-1-amine
CID 103149570

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-methyl-1-(3-methylsulfonylcyclohexyl)-N-propylbutan-1-amine?
The IUPAC name of 3-methoxy-3-methyl-1-(3-methylsulfonylcyclohexyl)-N-propylbutan-1-amine (CID 103028585) is 3-methoxy-3-methyl-1-(3-methylsulfonylcyclohexyl)-N-propylbutan-1-amine.
What is the SMILES notation for 3-methoxy-3-methyl-1-(3-methylsulfonylcyclohexyl)-N-propylbutan-1-amine?
The canonical SMILES for 3-methoxy-3-methyl-1-(3-methylsulfonylcyclohexyl)-N-propylbutan-1-amine is CCCNC(CC(C)(C)OC)C1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of 3-methoxy-3-methyl-1-(3-methylsulfonylcyclohexyl)-N-propylbutan-1-amine?
The InChIKey is GIBFZHWDLMBPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO3S/c1-6-10-17-15(12-16(2,3)20-4)13-8-7-9-14(11-13)21(5,18)19/h13-15,17H,6-12H2,1-5H3.
What are the key properties of 3-methoxy-3-methyl-1-(3-methylsulfonylcyclohexyl)-N-propylbutan-1-amine?
3-methoxy-3-methyl-1-(3-methylsulfonylcyclohexyl)-N-propylbutan-1-amine has a molecular weight of 319.51 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methyl-1-(3-methylsulfonylcyclohexyl)-N-propylbutan-1-amine is sourced from PubChem (CID 103028585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).