3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline

C14H22N2OS — CID 114015315

IUPAC3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline
SMILESCN1CCCCC1CCS(=O)c1cccc(N)c1
InChIInChI=1S/C14H22N2OS/c1-16-9-3-2-6-13(16)8-10-18(17)14-7-4-5-12(15)11-14/h4-5,7,11,13H,2-3,6,8-10,15H2,1H3
InChIKeyRORKJHJHTOOFKG-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.25
Rot. Bonds4

About 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline

3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline (PubChem CID 114015315) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline.

Molecular Properties

Compound Name3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline
PubChem CID114015315
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline
SMILESCN1CCCCC1CCS(=O)c1cccc(N)c1
InChIInChI=1S/C14H22N2OS/c1-16-9-3-2-6-13(16)8-10-18(17)14-7-4-5-12(15)11-14/h4-5,7,11,13H,2-3,6,8-10,15H2,1H3
InChIKeyRORKJHJHTOOFKG-UHFFFAOYSA-N
XLogP2.25
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline
CID 107914391
3-bromo-4-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline
CID 107914518
2-fluoro-5-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]benzoic acid
CID 107913263
2-(1-methylpiperidin-2-yl)ethyl 2-(3-aminophenyl)acetate
CID 107913384
2-(1-methylpiperidin-2-yl)ethyl 2-(3-aminophenoxy)acetate
CID 107913344
3-amino-N-methyl-N-[2-(1-methylpiperidin-2-yl)ethyl]benzamide;dihydrochloride
CID 119894091
3-(2-morpholin-4-ylethylsulfinyl)aniline
CID 81175609
3-[1-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,4-triazol-3-yl]aniline
CID 107912171
4-bromo-3-[2-(1-methylpiperidin-2-yl)ethoxy]aniline
CID 107911011
[3-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]methanamine
CID 106485036
1-[2-(1-methylpiperidin-2-yl)ethyl]-2,3-dihydroindol-5-amine
CID 107912688
3-(3-aminophenyl)sulfinyl-1-methylpyrrolidin-2-one
CID 81180893

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline?
The IUPAC name of 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline (CID 114015315) is 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline.
What is the SMILES notation for 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline?
The canonical SMILES for 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline is CN1CCCCC1CCS(=O)c1cccc(N)c1.
What is the InChIKey of 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline?
The InChIKey is RORKJHJHTOOFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-16-9-3-2-6-13(16)8-10-18(17)14-7-4-5-12(15)11-14/h4-5,7,11,13H,2-3,6,8-10,15H2,1H3.
What are the key properties of 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline?
3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline has a molecular weight of 266.41 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline is sourced from PubChem (CID 114015315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).