2,5-dimethyl-2-methylsulfonyl-N-propyloctan-3-amine

C14H31NO2S — CID 115845249

IUPAC2,5-dimethyl-2-methylsulfonyl-N-propyloctan-3-amine
SMILESCCCNC(CC(C)CCC)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C14H31NO2S/c1-7-9-12(3)11-13(15-10-8-2)14(4,5)18(6,16)17/h12-13,15H,7-11H2,1-6H3
InChIKeyVFYUUVGYTVGINR-UHFFFAOYSA-N
MW277.47 g/mol
LogP3.00
Rot. Bonds9

About 2,5-dimethyl-2-methylsulfonyl-N-propyloctan-3-amine

2,5-dimethyl-2-methylsulfonyl-N-propyloctan-3-amine (PubChem CID 115845249) has the molecular formula C14H31NO2S and a molecular weight of 277.47 g/mol. Its IUPAC name is 2,5-dimethyl-2-methylsulfonyl-N-propyloctan-3-amine.

Molecular Properties

Compound Name2,5-dimethyl-2-methylsulfonyl-N-propyloctan-3-amine
PubChem CID115845249
Molecular FormulaC14H31NO2S
Molecular Weight277.47 g/mol
Exact Mass277.21
IUPAC Name2,5-dimethyl-2-methylsulfonyl-N-propyloctan-3-amine
SMILESCCCNC(CC(C)CCC)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C14H31NO2S/c1-7-9-12(3)11-13(15-10-8-2)14(4,5)18(6,16)17/h12-13,15H,7-11H2,1-6H3
InChIKeyVFYUUVGYTVGINR-UHFFFAOYSA-N
XLogP3.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-2,5,7-trimethyl-2-methylsulfonyloctan-3-amine
CID 114201731
2-methoxy-2,5-dimethyl-N-propyloctan-3-amine
CID 79198397
4-methyl-1-methylsulfonyl-N-propylheptan-2-amine
CID 115601883
3-methoxy-3,6-dimethyl-N-propylnonan-4-amine
CID 116758239
1-cyclobutyl-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine
CID 115863401
2-(azepan-1-yl)-2,5-dimethyl-N-propyloctan-3-amine
CID 79051683
2-(4-fluorophenyl)-2,5-dimethyl-N-propyloctan-3-amine
CID 64769158
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine
CID 104996518
3-methyl-3-methylsulfonyl-1-(4-methyl-1,3-thiazol-2-yl)-N-propylbutan-2-amine
CID 105019182
6-ethylsulfonyl-4-methyl-N-propylhexan-2-amine
CID 106732355
5,7,7-trimethyl-1-methylsulfonyl-N-propyloctan-3-amine
CID 115848596
N,2,7-trimethyl-2-methylsulfonyloctan-3-amine
CID 105028788

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-2-methylsulfonyl-N-propyloctan-3-amine?
The IUPAC name of 2,5-dimethyl-2-methylsulfonyl-N-propyloctan-3-amine (CID 115845249) is 2,5-dimethyl-2-methylsulfonyl-N-propyloctan-3-amine.
What is the SMILES notation for 2,5-dimethyl-2-methylsulfonyl-N-propyloctan-3-amine?
The canonical SMILES for 2,5-dimethyl-2-methylsulfonyl-N-propyloctan-3-amine is CCCNC(CC(C)CCC)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 2,5-dimethyl-2-methylsulfonyl-N-propyloctan-3-amine?
The InChIKey is VFYUUVGYTVGINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO2S/c1-7-9-12(3)11-13(15-10-8-2)14(4,5)18(6,16)17/h12-13,15H,7-11H2,1-6H3.
What are the key properties of 2,5-dimethyl-2-methylsulfonyl-N-propyloctan-3-amine?
2,5-dimethyl-2-methylsulfonyl-N-propyloctan-3-amine has a molecular weight of 277.47 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-2-methylsulfonyl-N-propyloctan-3-amine is sourced from PubChem (CID 115845249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).