5,7,7-trimethyl-1-methylsulfonyl-N-propyloctan-3-amine

C15H33NO2S — CID 115848596

IUPAC5,7,7-trimethyl-1-methylsulfonyl-N-propyloctan-3-amine
SMILESCCCNC(CCS(C)(=O)=O)CC(C)CC(C)(C)C
InChIInChI=1S/C15H33NO2S/c1-7-9-16-14(8-10-19(6,17)18)11-13(2)12-15(3,4)5/h13-14,16H,7-12H2,1-6H3
InChIKeyUKYVRAAXEZEREP-UHFFFAOYSA-N
MW291.50 g/mol
LogP3.25
Rot. Bonds9

About 5,7,7-trimethyl-1-methylsulfonyl-N-propyloctan-3-amine

5,7,7-trimethyl-1-methylsulfonyl-N-propyloctan-3-amine (PubChem CID 115848596) has the molecular formula C15H33NO2S and a molecular weight of 291.50 g/mol. Its IUPAC name is 5,7,7-trimethyl-1-methylsulfonyl-N-propyloctan-3-amine.

Molecular Properties

Compound Name5,7,7-trimethyl-1-methylsulfonyl-N-propyloctan-3-amine
PubChem CID115848596
Molecular FormulaC15H33NO2S
Molecular Weight291.50 g/mol
Exact Mass291.22
IUPAC Name5,7,7-trimethyl-1-methylsulfonyl-N-propyloctan-3-amine
SMILESCCCNC(CCS(C)(=O)=O)CC(C)CC(C)(C)C
InChIInChI=1S/C15H33NO2S/c1-7-9-16-14(8-10-19(6,17)18)11-13(2)12-15(3,4)5/h13-14,16H,7-12H2,1-6H3
InChIKeyUKYVRAAXEZEREP-UHFFFAOYSA-N
XLogP3.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,5,7,7-tetramethyl-1-methylsulfonyloctan-3-amine
CID 115848597
N-ethyl-6,8,8-trimethyl-1-methylsulfonylnonan-4-amine
CID 115820792
1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonyl-N-propylbutan-2-amine
CID 114984289
N-ethyl-5-methyl-1-methylsulfonylheptan-3-amine
CID 115848324
4-methylsulfonyl-1-propan-2-ylsulfanyl-N-propylbutan-2-amine
CID 65131331
4-methyl-1-methylsulfonyl-N-propylheptan-2-amine
CID 115601883
1-ethoxy-5-methylsulfonyl-N-propylpentan-3-amine
CID 114984093
6-methoxy-1-methylsulfonyl-N-propylhexan-3-amine
CID 65092471
5-methyl-N-(2-methylsulfonylethyl)heptan-3-amine
CID 60920928
4,6,6-trimethyl-N-propyl-1-(1,3-thiazol-2-yl)heptan-2-amine
CID 105015268
6,8,8-trimethyl-1-methylsulfonylnonan-4-ol
CID 115780204
6,6-dimethyl-1-methylsulfonyl-N-propylheptan-2-amine
CID 114211104

Frequently Asked Questions

What is the IUPAC name of 5,7,7-trimethyl-1-methylsulfonyl-N-propyloctan-3-amine?
The IUPAC name of 5,7,7-trimethyl-1-methylsulfonyl-N-propyloctan-3-amine (CID 115848596) is 5,7,7-trimethyl-1-methylsulfonyl-N-propyloctan-3-amine.
What is the SMILES notation for 5,7,7-trimethyl-1-methylsulfonyl-N-propyloctan-3-amine?
The canonical SMILES for 5,7,7-trimethyl-1-methylsulfonyl-N-propyloctan-3-amine is CCCNC(CCS(C)(=O)=O)CC(C)CC(C)(C)C.
What is the InChIKey of 5,7,7-trimethyl-1-methylsulfonyl-N-propyloctan-3-amine?
The InChIKey is UKYVRAAXEZEREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33NO2S/c1-7-9-16-14(8-10-19(6,17)18)11-13(2)12-15(3,4)5/h13-14,16H,7-12H2,1-6H3.
What are the key properties of 5,7,7-trimethyl-1-methylsulfonyl-N-propyloctan-3-amine?
5,7,7-trimethyl-1-methylsulfonyl-N-propyloctan-3-amine has a molecular weight of 291.50 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,7-trimethyl-1-methylsulfonyl-N-propyloctan-3-amine is sourced from PubChem (CID 115848596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).