4-(4-amino-3-methylbutyl)-2-methylsulfanylaniline

C12H20N2S — CID 116998753

IUPAC4-(4-amino-3-methylbutyl)-2-methylsulfanylaniline
SMILESCSc1cc(CCC(C)CN)ccc1N
InChIInChI=1S/C12H20N2S/c1-9(8-13)3-4-10-5-6-11(14)12(7-10)15-2/h5-7,9H,3-4,8,13-14H2,1-2H3
InChIKeyGZVUCSUILXQSOZ-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.52
Rot. Bonds5

About 4-(4-amino-3-methylbutyl)-2-methylsulfanylaniline

4-(4-amino-3-methylbutyl)-2-methylsulfanylaniline (PubChem CID 116998753) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 4-(4-amino-3-methylbutyl)-2-methylsulfanylaniline.

Molecular Properties

Compound Name4-(4-amino-3-methylbutyl)-2-methylsulfanylaniline
PubChem CID116998753
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name4-(4-amino-3-methylbutyl)-2-methylsulfanylaniline
SMILESCSc1cc(CCC(C)CN)ccc1N
InChIInChI=1S/C12H20N2S/c1-9(8-13)3-4-10-5-6-11(14)12(7-10)15-2/h5-7,9H,3-4,8,13-14H2,1-2H3
InChIKeyGZVUCSUILXQSOZ-UHFFFAOYSA-N
XLogP2.52
TPSA52.04 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 ≤ 52.52
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 4-(4-amino-3-methylbutyl)-2-methylsulfanylaniline?
The IUPAC name of 4-(4-amino-3-methylbutyl)-2-methylsulfanylaniline (CID 116998753) is 4-(4-amino-3-methylbutyl)-2-methylsulfanylaniline.
What is the SMILES notation for 4-(4-amino-3-methylbutyl)-2-methylsulfanylaniline?
The canonical SMILES for 4-(4-amino-3-methylbutyl)-2-methylsulfanylaniline is CSc1cc(CCC(C)CN)ccc1N.
What is the InChIKey of 4-(4-amino-3-methylbutyl)-2-methylsulfanylaniline?
The InChIKey is GZVUCSUILXQSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-9(8-13)3-4-10-5-6-11(14)12(7-10)15-2/h5-7,9H,3-4,8,13-14H2,1-2H3.
What are the key properties of 4-(4-amino-3-methylbutyl)-2-methylsulfanylaniline?
4-(4-amino-3-methylbutyl)-2-methylsulfanylaniline has a molecular weight of 224.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-methylbutyl)-2-methylsulfanylaniline is sourced from PubChem (CID 116998753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).