4-[2-(benzenesulfinyl)phenoxy]-N-methylbutan-1-amine;hydrochloride

C17H22ClNO2S — CID 12660384

IUPAC4-[2-(benzenesulfinyl)phenoxy]-N-methylbutan-1-amine;hydrochloride
SMILESCNCCCCOc1ccccc1S(=O)c1ccccc1.Cl
InChIInChI=1S/C17H21NO2S.ClH/c1-18-13-7-8-14-20-16-11-5-6-12-17(16)21(19)15-9-3-2-4-10-15;/h2-6,9-12,18H,7-8,13-14H2,1H3;1H
InChIKeyIZMNEWUDXICPKO-UHFFFAOYSA-N
MW339.89 g/mol
LogP3.65
Rot. Bonds8

About 4-[2-(benzenesulfinyl)phenoxy]-N-methylbutan-1-amine;hydrochloride

4-[2-(benzenesulfinyl)phenoxy]-N-methylbutan-1-amine;hydrochloride (PubChem CID 12660384) has the molecular formula C17H22ClNO2S and a molecular weight of 339.89 g/mol. Its IUPAC name is 4-[2-(benzenesulfinyl)phenoxy]-N-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-[2-(benzenesulfinyl)phenoxy]-N-methylbutan-1-amine;hydrochloride
PubChem CID12660384
Molecular FormulaC17H22ClNO2S
Molecular Weight339.89 g/mol
Exact Mass339.11
IUPAC Name4-[2-(benzenesulfinyl)phenoxy]-N-methylbutan-1-amine;hydrochloride
SMILESCNCCCCOc1ccccc1S(=O)c1ccccc1.Cl
InChIInChI=1S/C17H21NO2S.ClH/c1-18-13-7-8-14-20-16-11-5-6-12-17(16)21(19)15-9-3-2-4-10-15;/h2-6,9-12,18H,7-8,13-14H2,1H3;1H
InChIKeyIZMNEWUDXICPKO-UHFFFAOYSA-N
XLogP3.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.89
LogP ≤ 53.65
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 4-[2-(benzenesulfinyl)phenoxy]-N-methylbutan-1-amine;hydrochloride?
The IUPAC name of 4-[2-(benzenesulfinyl)phenoxy]-N-methylbutan-1-amine;hydrochloride (CID 12660384) is 4-[2-(benzenesulfinyl)phenoxy]-N-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for 4-[2-(benzenesulfinyl)phenoxy]-N-methylbutan-1-amine;hydrochloride?
The canonical SMILES for 4-[2-(benzenesulfinyl)phenoxy]-N-methylbutan-1-amine;hydrochloride is CNCCCCOc1ccccc1S(=O)c1ccccc1.Cl.
What is the InChIKey of 4-[2-(benzenesulfinyl)phenoxy]-N-methylbutan-1-amine;hydrochloride?
The InChIKey is IZMNEWUDXICPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S.ClH/c1-18-13-7-8-14-20-16-11-5-6-12-17(16)21(19)15-9-3-2-4-10-15;/h2-6,9-12,18H,7-8,13-14H2,1H3;1H.
What are the key properties of 4-[2-(benzenesulfinyl)phenoxy]-N-methylbutan-1-amine;hydrochloride?
4-[2-(benzenesulfinyl)phenoxy]-N-methylbutan-1-amine;hydrochloride has a molecular weight of 339.89 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzenesulfinyl)phenoxy]-N-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 12660384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).