2-[2-(3-methylthiophen-2-yl)-2-(propylamino)ethyl]aniline

C16H22N2S — CID 10401141

IUPAC2-[2-(3-methylthiophen-2-yl)-2-(propylamino)ethyl]aniline
SMILESCCCNC(Cc1ccccc1N)c1sccc1C
InChIInChI=1S/C16H22N2S/c1-3-9-18-15(16-12(2)8-10-19-16)11-13-6-4-5-7-14(13)17/h4-8,10,15,18H,3,9,11,17H2,1-2H3
InChIKeyFALJDEVKPMBEMY-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.92
Rot. Bonds6

About 2-[2-(3-methylthiophen-2-yl)-2-(propylamino)ethyl]aniline

2-[2-(3-methylthiophen-2-yl)-2-(propylamino)ethyl]aniline (PubChem CID 10401141) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 2-[2-(3-methylthiophen-2-yl)-2-(propylamino)ethyl]aniline.

Molecular Properties

Compound Name2-[2-(3-methylthiophen-2-yl)-2-(propylamino)ethyl]aniline
PubChem CID10401141
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name2-[2-(3-methylthiophen-2-yl)-2-(propylamino)ethyl]aniline
SMILESCCCNC(Cc1ccccc1N)c1sccc1C
InChIInChI=1S/C16H22N2S/c1-3-9-18-15(16-12(2)8-10-19-16)11-13-6-4-5-7-14(13)17/h4-8,10,15,18H,3,9,11,17H2,1-2H3
InChIKeyFALJDEVKPMBEMY-UHFFFAOYSA-N
XLogP3.92
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylthiophen-2-yl)-2-(propylamino)ethyl]aniline?
The IUPAC name of 2-[2-(3-methylthiophen-2-yl)-2-(propylamino)ethyl]aniline (CID 10401141) is 2-[2-(3-methylthiophen-2-yl)-2-(propylamino)ethyl]aniline.
What is the SMILES notation for 2-[2-(3-methylthiophen-2-yl)-2-(propylamino)ethyl]aniline?
The canonical SMILES for 2-[2-(3-methylthiophen-2-yl)-2-(propylamino)ethyl]aniline is CCCNC(Cc1ccccc1N)c1sccc1C.
What is the InChIKey of 2-[2-(3-methylthiophen-2-yl)-2-(propylamino)ethyl]aniline?
The InChIKey is FALJDEVKPMBEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-3-9-18-15(16-12(2)8-10-19-16)11-13-6-4-5-7-14(13)17/h4-8,10,15,18H,3,9,11,17H2,1-2H3.
What are the key properties of 2-[2-(3-methylthiophen-2-yl)-2-(propylamino)ethyl]aniline?
2-[2-(3-methylthiophen-2-yl)-2-(propylamino)ethyl]aniline has a molecular weight of 274.43 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylthiophen-2-yl)-2-(propylamino)ethyl]aniline is sourced from PubChem (CID 10401141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).