5-ethyl-1-ethylsulfonyl-5-methoxy-N-methylheptan-4-amine

C13H29NO3S — CID 116760878

IUPAC5-ethyl-1-ethylsulfonyl-5-methoxy-N-methylheptan-4-amine
SMILESCCC(CC)(OC)C(CCCS(=O)(=O)CC)NC
InChIInChI=1S/C13H29NO3S/c1-6-13(7-2,17-5)12(14-4)10-9-11-18(15,16)8-3/h12,14H,6-11H2,1-5H3
InChIKeyCLPLJMNWSCIXLM-UHFFFAOYSA-N
MW279.45 g/mol
LogP1.99
Rot. Bonds10

About 5-ethyl-1-ethylsulfonyl-5-methoxy-N-methylheptan-4-amine

5-ethyl-1-ethylsulfonyl-5-methoxy-N-methylheptan-4-amine (PubChem CID 116760878) has the molecular formula C13H29NO3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 5-ethyl-1-ethylsulfonyl-5-methoxy-N-methylheptan-4-amine.

Molecular Properties

Compound Name5-ethyl-1-ethylsulfonyl-5-methoxy-N-methylheptan-4-amine
PubChem CID116760878
Molecular FormulaC13H29NO3S
Molecular Weight279.45 g/mol
Exact Mass279.19
IUPAC Name5-ethyl-1-ethylsulfonyl-5-methoxy-N-methylheptan-4-amine
SMILESCCC(CC)(OC)C(CCCS(=O)(=O)CC)NC
InChIInChI=1S/C13H29NO3S/c1-6-13(7-2,17-5)12(14-4)10-9-11-18(15,16)8-3/h12,14H,6-11H2,1-5H3
InChIKeyCLPLJMNWSCIXLM-UHFFFAOYSA-N
XLogP1.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-4-methoxy-N-methyl-1-methylsulfonylhexan-3-amine
CID 116760804
N-ethyl-1-ethylsulfonyl-5-methoxy-5-methylheptan-4-amine
CID 116757969
5-methoxy-N,5-dimethyl-1-methylsulfonylheptan-4-amine
CID 116757678
3-ethyl-3,7-dimethoxy-N,7-dimethyloctan-4-amine
CID 103036101
6-(3-methoxypropylsulfonyl)-N-methylhexan-3-amine
CID 106807839
1-ethylsulfonyl-5-methoxy-5-methylheptan-4-ol
CID 116752031
5-ethoxy-N-ethyl-1-ethylsulfonyl-5-methylheptan-4-amine
CID 116759105
(1-ethylsulfonyl-6-methoxy-6-methylheptan-4-yl)hydrazine
CID 103025337
(2-ethoxy-6-ethylsulfonyl-2-methylhexan-3-yl)hydrazine
CID 105273996
3-methoxy-1-(3-methoxypropylsulfonyl)-N,3-dimethylbutan-2-amine
CID 114228834
1,5-dimethoxy-N,5-dimethylheptan-4-amine
CID 114857129
3-ethoxy-3-ethyl-N,8-dimethylnonan-4-amine
CID 116760023

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-ethylsulfonyl-5-methoxy-N-methylheptan-4-amine?
The IUPAC name of 5-ethyl-1-ethylsulfonyl-5-methoxy-N-methylheptan-4-amine (CID 116760878) is 5-ethyl-1-ethylsulfonyl-5-methoxy-N-methylheptan-4-amine.
What is the SMILES notation for 5-ethyl-1-ethylsulfonyl-5-methoxy-N-methylheptan-4-amine?
The canonical SMILES for 5-ethyl-1-ethylsulfonyl-5-methoxy-N-methylheptan-4-amine is CCC(CC)(OC)C(CCCS(=O)(=O)CC)NC.
What is the InChIKey of 5-ethyl-1-ethylsulfonyl-5-methoxy-N-methylheptan-4-amine?
The InChIKey is CLPLJMNWSCIXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO3S/c1-6-13(7-2,17-5)12(14-4)10-9-11-18(15,16)8-3/h12,14H,6-11H2,1-5H3.
What are the key properties of 5-ethyl-1-ethylsulfonyl-5-methoxy-N-methylheptan-4-amine?
5-ethyl-1-ethylsulfonyl-5-methoxy-N-methylheptan-4-amine has a molecular weight of 279.45 g/mol, XLogP of 1.99, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-ethylsulfonyl-5-methoxy-N-methylheptan-4-amine is sourced from PubChem (CID 116760878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).