4-ethyl-1-(3-methylsulfonylpropyl)cycloheptan-1-amine

C13H27NO2S — CID 65082935

IUPAC4-ethyl-1-(3-methylsulfonylpropyl)cycloheptan-1-amine
SMILESCCC1CCCC(N)(CCCS(C)(=O)=O)CC1
InChIInChI=1S/C13H27NO2S/c1-3-12-6-4-8-13(14,10-7-12)9-5-11-17(2,15)16/h12H,3-11,14H2,1-2H3
InChIKeyADKURBFPUYOBJE-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.50
Rot. Bonds5

About 4-ethyl-1-(3-methylsulfonylpropyl)cycloheptan-1-amine

4-ethyl-1-(3-methylsulfonylpropyl)cycloheptan-1-amine (PubChem CID 65082935) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is 4-ethyl-1-(3-methylsulfonylpropyl)cycloheptan-1-amine.

Molecular Properties

Compound Name4-ethyl-1-(3-methylsulfonylpropyl)cycloheptan-1-amine
PubChem CID65082935
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Name4-ethyl-1-(3-methylsulfonylpropyl)cycloheptan-1-amine
SMILESCCC1CCCC(N)(CCCS(C)(=O)=O)CC1
InChIInChI=1S/C13H27NO2S/c1-3-12-6-4-8-13(14,10-7-12)9-5-11-17(2,15)16/h12H,3-11,14H2,1-2H3
InChIKeyADKURBFPUYOBJE-UHFFFAOYSA-N
XLogP2.50
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylsulfonylpropyl)cyclohexan-1-amine
CID 63192064
1-(2-methylsulfonylethyl)-4-propylcyclohexan-1-amine
CID 62596905
3,4-dimethyl-1-(3-methylsulfonylpropyl)cyclohexan-1-amine
CID 64733955
4,4-dimethyl-1-(2-methylsulfonylethyl)cycloheptan-1-amine
CID 65083929
4-methyl-1-(2-methylsulfonylethyl)cyclohexan-1-amine
CID 62619918
3-ethyl-1-(2-propan-2-ylsulfonylethyl)cyclohexan-1-amine
CID 106734170
4-ethyl-1-(2-fluoroethyl)cyclohexan-1-amine
CID 130515354
1-(3-ethylsulfonylpropyl)cyclopropan-1-amine
CID 66024875
3-methyl-1-(2-methylsulfonylethyl)cyclohexan-1-amine
CID 62594696
4-ethyl-1-(2-methylsulfonylethyl)cyclohexane-1-carboxylic acid
CID 65394740
1-(aminomethyl)-4-ethylcyclohexan-1-amine
CID 43519516
(1-amino-4-ethylcyclohexyl)methanol
CID 61055822

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(3-methylsulfonylpropyl)cycloheptan-1-amine?
The IUPAC name of 4-ethyl-1-(3-methylsulfonylpropyl)cycloheptan-1-amine (CID 65082935) is 4-ethyl-1-(3-methylsulfonylpropyl)cycloheptan-1-amine.
What is the SMILES notation for 4-ethyl-1-(3-methylsulfonylpropyl)cycloheptan-1-amine?
The canonical SMILES for 4-ethyl-1-(3-methylsulfonylpropyl)cycloheptan-1-amine is CCC1CCCC(N)(CCCS(C)(=O)=O)CC1.
What is the InChIKey of 4-ethyl-1-(3-methylsulfonylpropyl)cycloheptan-1-amine?
The InChIKey is ADKURBFPUYOBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-3-12-6-4-8-13(14,10-7-12)9-5-11-17(2,15)16/h12H,3-11,14H2,1-2H3.
What are the key properties of 4-ethyl-1-(3-methylsulfonylpropyl)cycloheptan-1-amine?
4-ethyl-1-(3-methylsulfonylpropyl)cycloheptan-1-amine has a molecular weight of 261.43 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(3-methylsulfonylpropyl)cycloheptan-1-amine is sourced from PubChem (CID 65082935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).