3-(ethylaminomethyl)-4-propan-2-ylsulfanylaniline

C12H20N2S — CID 142779965

IUPAC3-(ethylaminomethyl)-4-propan-2-ylsulfanylaniline
SMILESCCNCc1cc(N)ccc1SC(C)C
InChIInChI=1S/C12H20N2S/c1-4-14-8-10-7-11(13)5-6-12(10)15-9(2)3/h5-7,9,14H,4,8,13H2,1-3H3
InChIKeyARJMAIREEKTQAV-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.88
Rot. Bonds5

About 3-(ethylaminomethyl)-4-propan-2-ylsulfanylaniline

3-(ethylaminomethyl)-4-propan-2-ylsulfanylaniline (PubChem CID 142779965) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 3-(ethylaminomethyl)-4-propan-2-ylsulfanylaniline.

Molecular Properties

Compound Name3-(ethylaminomethyl)-4-propan-2-ylsulfanylaniline
PubChem CID142779965
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name3-(ethylaminomethyl)-4-propan-2-ylsulfanylaniline
SMILESCCNCc1cc(N)ccc1SC(C)C
InChIInChI=1S/C12H20N2S/c1-4-14-8-10-7-11(13)5-6-12(10)15-9(2)3/h5-7,9,14H,4,8,13H2,1-3H3
InChIKeyARJMAIREEKTQAV-UHFFFAOYSA-N
XLogP2.88
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.88
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 3-(ethylaminomethyl)-4-propan-2-ylsulfanylaniline?
The IUPAC name of 3-(ethylaminomethyl)-4-propan-2-ylsulfanylaniline (CID 142779965) is 3-(ethylaminomethyl)-4-propan-2-ylsulfanylaniline.
What is the SMILES notation for 3-(ethylaminomethyl)-4-propan-2-ylsulfanylaniline?
The canonical SMILES for 3-(ethylaminomethyl)-4-propan-2-ylsulfanylaniline is CCNCc1cc(N)ccc1SC(C)C.
What is the InChIKey of 3-(ethylaminomethyl)-4-propan-2-ylsulfanylaniline?
The InChIKey is ARJMAIREEKTQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-4-14-8-10-7-11(13)5-6-12(10)15-9(2)3/h5-7,9,14H,4,8,13H2,1-3H3.
What are the key properties of 3-(ethylaminomethyl)-4-propan-2-ylsulfanylaniline?
3-(ethylaminomethyl)-4-propan-2-ylsulfanylaniline has a molecular weight of 224.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylaminomethyl)-4-propan-2-ylsulfanylaniline is sourced from PubChem (CID 142779965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).