3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid

C13H20N2O2S — CID 112663507

IUPAC3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
SMILESCCC(CSC)N(C)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H20N2O2S/c1-4-10(8-18-3)15(2)12-6-5-9(13(16)17)7-11(12)14/h5-7,10H,4,8,14H2,1-3H3,(H,16,17)
InChIKeyQIGJCXZIAHASOO-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.54
Rot. Bonds6

About 3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid

3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid (PubChem CID 112663507) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
PubChem CID112663507
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
SMILESCCC(CSC)N(C)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H20N2O2S/c1-4-10(8-18-3)15(2)12-6-5-9(13(16)17)7-11(12)14/h5-7,10H,4,8,14H2,1-3H3,(H,16,17)
InChIKeyQIGJCXZIAHASOO-UHFFFAOYSA-N
XLogP2.54
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[(1-amino-1-oxobutan-2-yl)-methylamino]benzoic acid
CID 63117706
3-amino-4-[methyl(2-methylbutanoyl)amino]benzoic acid
CID 63117690
4-amino-2-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 112663498
3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile
CID 112656900
3-amino-4-[ethyl(methyl)amino]benzoic acid
CID 60990166
2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 112663509
3-amino-4-[1-cyanopropan-2-yl(methyl)amino]benzoic acid
CID 63228412
3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid
CID 60989618
3-amino-N,4-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzamide
CID 112656391
3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid
CID 79159795
4-fluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine
CID 112656941
3-amino-4-[(1-amino-1-oxobutan-2-yl)-ethylamino]benzoic acid
CID 63119026

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid (CID 112663507) is 3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid is CCC(CSC)N(C)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid?
The InChIKey is QIGJCXZIAHASOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-4-10(8-18-3)15(2)12-6-5-9(13(16)17)7-11(12)14/h5-7,10H,4,8,14H2,1-3H3,(H,16,17).
What are the key properties of 3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid?
3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid has a molecular weight of 268.38 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid is sourced from PubChem (CID 112663507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).