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

C13H29NO3S — CID 116757969

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

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

N-ethyl-1-ethylsulfonyl-5-methoxy-5-methylheptan-4-amine (PubChem CID 116757969) has the molecular formula C13H29NO3S and a molecular weight of 279.45 g/mol. Its IUPAC name is N-ethyl-1-ethylsulfonyl-5-methoxy-5-methylheptan-4-amine.

Molecular Properties

Compound NameN-ethyl-1-ethylsulfonyl-5-methoxy-5-methylheptan-4-amine
PubChem CID116757969
Molecular FormulaC13H29NO3S
Molecular Weight279.45 g/mol
Exact Mass279.19
IUPAC NameN-ethyl-1-ethylsulfonyl-5-methoxy-5-methylheptan-4-amine
SMILESCCNC(CCCS(=O)(=O)CC)C(C)(CC)OC
InChIInChI=1S/C13H29NO3S/c1-6-13(4,17-5)12(14-7-2)10-9-11-18(15,16)8-3/h12,14H,6-11H2,1-5H3
InChIKeyZNLABMBWEGQISU-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

5-ethoxy-N-ethyl-1-ethylsulfonyl-5-methylheptan-4-amine
CID 116759105
1-ethylsulfonyl-5-methoxy-5-methylheptan-4-ol
CID 116752031
5-methoxy-N,5-dimethyl-1-methylsulfonylheptan-4-amine
CID 116757678
5-ethyl-1-ethylsulfonyl-5-methoxy-N-methylheptan-4-amine
CID 116760878
4-methoxy-4-methyl-1-methylsulfonyl-N-propylhexan-3-amine
CID 116758182
N-ethyl-1-ethylsulfonyl-5-methyl-5-pyrrolidin-1-ylheptan-4-amine
CID 79059543
3-methoxy-3-methyl-N-propyldecan-4-amine
CID 116758213
3-methoxy-3-methyl-N-propyldodecan-4-amine
CID 116758147
(1-ethylsulfonyl-6-methoxy-6-methylheptan-4-yl)hydrazine
CID 103025337
(2-ethoxy-6-ethylsulfonyl-2-methylhexan-3-yl)hydrazine
CID 105273996
1-ethylsulfonyl-6-methoxy-6-methyl-N-propylheptan-4-amine
CID 103027266
1-ethylsulfonyl-5-methoxy-6,6-dimethyl-N-propylheptan-4-amine
CID 116725019

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-ethylsulfonyl-5-methoxy-5-methylheptan-4-amine?
The IUPAC name of N-ethyl-1-ethylsulfonyl-5-methoxy-5-methylheptan-4-amine (CID 116757969) is N-ethyl-1-ethylsulfonyl-5-methoxy-5-methylheptan-4-amine.
What is the SMILES notation for N-ethyl-1-ethylsulfonyl-5-methoxy-5-methylheptan-4-amine?
The canonical SMILES for N-ethyl-1-ethylsulfonyl-5-methoxy-5-methylheptan-4-amine is CCNC(CCCS(=O)(=O)CC)C(C)(CC)OC.
What is the InChIKey of N-ethyl-1-ethylsulfonyl-5-methoxy-5-methylheptan-4-amine?
The InChIKey is ZNLABMBWEGQISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO3S/c1-6-13(4,17-5)12(14-7-2)10-9-11-18(15,16)8-3/h12,14H,6-11H2,1-5H3.
What are the key properties of N-ethyl-1-ethylsulfonyl-5-methoxy-5-methylheptan-4-amine?
N-ethyl-1-ethylsulfonyl-5-methoxy-5-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 N-ethyl-1-ethylsulfonyl-5-methoxy-5-methylheptan-4-amine is sourced from PubChem (CID 116757969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).