N-(2-ethylsulfonylethyl)-3-methylbutan-1-amine

C9H21NO2S — CID 43807608

IUPACN-(2-ethylsulfonylethyl)-3-methylbutan-1-amine
SMILESCCS(=O)(=O)CCNCCC(C)C
InChIInChI=1S/C9H21NO2S/c1-4-13(11,12)8-7-10-6-5-9(2)3/h9-10H,4-8H2,1-3H3
InChIKeyQCLPDOBJDIPEHA-UHFFFAOYSA-N
MW207.34 g/mol
LogP1.06
Rot. Bonds7

About N-(2-ethylsulfonylethyl)-3-methylbutan-1-amine

N-(2-ethylsulfonylethyl)-3-methylbutan-1-amine (PubChem CID 43807608) has the molecular formula C9H21NO2S and a molecular weight of 207.34 g/mol. Its IUPAC name is N-(2-ethylsulfonylethyl)-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-(2-ethylsulfonylethyl)-3-methylbutan-1-amine
PubChem CID43807608
Molecular FormulaC9H21NO2S
Molecular Weight207.34 g/mol
Exact Mass207.13
IUPAC NameN-(2-ethylsulfonylethyl)-3-methylbutan-1-amine
SMILESCCS(=O)(=O)CCNCCC(C)C
InChIInChI=1S/C9H21NO2S/c1-4-13(11,12)8-7-10-6-5-9(2)3/h9-10H,4-8H2,1-3H3
InChIKeyQCLPDOBJDIPEHA-UHFFFAOYSA-N
XLogP1.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonylethyl)-3-methylbutan-1-amine?
The IUPAC name of N-(2-ethylsulfonylethyl)-3-methylbutan-1-amine (CID 43807608) is N-(2-ethylsulfonylethyl)-3-methylbutan-1-amine.
What is the SMILES notation for N-(2-ethylsulfonylethyl)-3-methylbutan-1-amine?
The canonical SMILES for N-(2-ethylsulfonylethyl)-3-methylbutan-1-amine is CCS(=O)(=O)CCNCCC(C)C.
What is the InChIKey of N-(2-ethylsulfonylethyl)-3-methylbutan-1-amine?
The InChIKey is QCLPDOBJDIPEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO2S/c1-4-13(11,12)8-7-10-6-5-9(2)3/h9-10H,4-8H2,1-3H3.
What are the key properties of N-(2-ethylsulfonylethyl)-3-methylbutan-1-amine?
N-(2-ethylsulfonylethyl)-3-methylbutan-1-amine has a molecular weight of 207.34 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonylethyl)-3-methylbutan-1-amine is sourced from PubChem (CID 43807608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).