4-(3-aminobutyl)-2-methylsulfanylaniline

C11H18N2S — CID 116998491

IUPAC4-(3-aminobutyl)-2-methylsulfanylaniline
SMILESCSc1cc(CCC(C)N)ccc1N
InChIInChI=1S/C11H18N2S/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-8H,3-4,12-13H2,1-2H3
InChIKeyFQDXWVFOEZJIKX-UHFFFAOYSA-N
MW210.35 g/mol
LogP2.27
Rot. Bonds4

About 4-(3-aminobutyl)-2-methylsulfanylaniline

4-(3-aminobutyl)-2-methylsulfanylaniline (PubChem CID 116998491) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is 4-(3-aminobutyl)-2-methylsulfanylaniline.

Molecular Properties

Compound Name4-(3-aminobutyl)-2-methylsulfanylaniline
PubChem CID116998491
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Name4-(3-aminobutyl)-2-methylsulfanylaniline
SMILESCSc1cc(CCC(C)N)ccc1N
InChIInChI=1S/C11H18N2S/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-8H,3-4,12-13H2,1-2H3
InChIKeyFQDXWVFOEZJIKX-UHFFFAOYSA-N
XLogP2.27
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 52.27
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-(3-aminobutyl)-2-methylsulfanylaniline?
The IUPAC name of 4-(3-aminobutyl)-2-methylsulfanylaniline (CID 116998491) is 4-(3-aminobutyl)-2-methylsulfanylaniline.
What is the SMILES notation for 4-(3-aminobutyl)-2-methylsulfanylaniline?
The canonical SMILES for 4-(3-aminobutyl)-2-methylsulfanylaniline is CSc1cc(CCC(C)N)ccc1N.
What is the InChIKey of 4-(3-aminobutyl)-2-methylsulfanylaniline?
The InChIKey is FQDXWVFOEZJIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-8H,3-4,12-13H2,1-2H3.
What are the key properties of 4-(3-aminobutyl)-2-methylsulfanylaniline?
4-(3-aminobutyl)-2-methylsulfanylaniline has a molecular weight of 210.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminobutyl)-2-methylsulfanylaniline is sourced from PubChem (CID 116998491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).