N-ethyl-N-(2-methylsulfonylethyl)heptan-4-amine

C12H27NO2S — CID 155420092

IUPACN-ethyl-N-(2-methylsulfonylethyl)heptan-4-amine
SMILESCCCC(CCC)N(CC)CCS(C)(=O)=O
InChIInChI=1S/C12H27NO2S/c1-5-8-12(9-6-2)13(7-3)10-11-16(4,14)15/h12H,5-11H2,1-4H3
InChIKeyCDGJQOHHQNPTSL-UHFFFAOYSA-N
MW249.42 g/mol
LogP2.32
Rot. Bonds9

About N-ethyl-N-(2-methylsulfonylethyl)heptan-4-amine

N-ethyl-N-(2-methylsulfonylethyl)heptan-4-amine (PubChem CID 155420092) has the molecular formula C12H27NO2S and a molecular weight of 249.42 g/mol. Its IUPAC name is N-ethyl-N-(2-methylsulfonylethyl)heptan-4-amine.

Molecular Properties

Compound NameN-ethyl-N-(2-methylsulfonylethyl)heptan-4-amine
PubChem CID155420092
Molecular FormulaC12H27NO2S
Molecular Weight249.42 g/mol
Exact Mass249.18
IUPAC NameN-ethyl-N-(2-methylsulfonylethyl)heptan-4-amine
SMILESCCCC(CCC)N(CC)CCS(C)(=O)=O
InChIInChI=1S/C12H27NO2S/c1-5-8-12(9-6-2)13(7-3)10-11-16(4,14)15/h12H,5-11H2,1-4H3
InChIKeyCDGJQOHHQNPTSL-UHFFFAOYSA-N
XLogP2.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-methylsulfonylethyl)heptan-4-amine?
The IUPAC name of N-ethyl-N-(2-methylsulfonylethyl)heptan-4-amine (CID 155420092) is N-ethyl-N-(2-methylsulfonylethyl)heptan-4-amine.
What is the SMILES notation for N-ethyl-N-(2-methylsulfonylethyl)heptan-4-amine?
The canonical SMILES for N-ethyl-N-(2-methylsulfonylethyl)heptan-4-amine is CCCC(CCC)N(CC)CCS(C)(=O)=O.
What is the InChIKey of N-ethyl-N-(2-methylsulfonylethyl)heptan-4-amine?
The InChIKey is CDGJQOHHQNPTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S/c1-5-8-12(9-6-2)13(7-3)10-11-16(4,14)15/h12H,5-11H2,1-4H3.
What are the key properties of N-ethyl-N-(2-methylsulfonylethyl)heptan-4-amine?
N-ethyl-N-(2-methylsulfonylethyl)heptan-4-amine has a molecular weight of 249.42 g/mol, XLogP of 2.32, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-methylsulfonylethyl)heptan-4-amine is sourced from PubChem (CID 155420092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).