1-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylcycloheptan-1-amine

C13H28N2O2S — CID 62007928

IUPAC1-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylcycloheptan-1-amine
SMILESCCS(=O)(=O)CCN(C)C1(CN)CCCCCC1
InChIInChI=1S/C13H28N2O2S/c1-3-18(16,17)11-10-15(2)13(12-14)8-6-4-5-7-9-13/h3-12,14H2,1-2H3
InChIKeyQADOFQJAMGDTNN-UHFFFAOYSA-N
MW276.45 g/mol
LogP1.40
Rot. Bonds6

About 1-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylcycloheptan-1-amine

1-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylcycloheptan-1-amine (PubChem CID 62007928) has the molecular formula C13H28N2O2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 1-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylcycloheptan-1-amine.

Molecular Properties

Compound Name1-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylcycloheptan-1-amine
PubChem CID62007928
Molecular FormulaC13H28N2O2S
Molecular Weight276.45 g/mol
Exact Mass276.19
IUPAC Name1-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylcycloheptan-1-amine
SMILESCCS(=O)(=O)CCN(C)C1(CN)CCCCCC1
InChIInChI=1S/C13H28N2O2S/c1-3-18(16,17)11-10-15(2)13(12-14)8-6-4-5-7-9-13/h3-12,14H2,1-2H3
InChIKeyQADOFQJAMGDTNN-UHFFFAOYSA-N
XLogP1.40
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylcycloheptan-1-amine?
The IUPAC name of 1-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylcycloheptan-1-amine (CID 62007928) is 1-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylcycloheptan-1-amine.
What is the SMILES notation for 1-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylcycloheptan-1-amine?
The canonical SMILES for 1-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylcycloheptan-1-amine is CCS(=O)(=O)CCN(C)C1(CN)CCCCCC1.
What is the InChIKey of 1-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylcycloheptan-1-amine?
The InChIKey is QADOFQJAMGDTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2S/c1-3-18(16,17)11-10-15(2)13(12-14)8-6-4-5-7-9-13/h3-12,14H2,1-2H3.
What are the key properties of 1-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylcycloheptan-1-amine?
1-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylcycloheptan-1-amine has a molecular weight of 276.45 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylcycloheptan-1-amine is sourced from PubChem (CID 62007928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).