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

C13H20N2O2S — CID 112663509

IUPAC2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
SMILESCCC(CSC)N(C)c1cccc(C(=O)O)c1N
InChIInChI=1S/C13H20N2O2S/c1-4-9(8-18-3)15(2)11-7-5-6-10(12(11)14)13(16)17/h5-7,9H,4,8,14H2,1-3H3,(H,16,17)
InChIKeyHPNPABCTXMBAEO-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.54
Rot. Bonds6

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

2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid (PubChem CID 112663509) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
PubChem CID112663509
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
SMILESCCC(CSC)N(C)c1cccc(C(=O)O)c1N
InChIInChI=1S/C13H20N2O2S/c1-4-9(8-18-3)15(2)11-7-5-6-10(12(11)14)13(16)17/h5-7,9H,4,8,14H2,1-3H3,(H,16,17)
InChIKeyHPNPABCTXMBAEO-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

4-amino-2-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 112663498
2-amino-3-[1-hydroxypropan-2-yl(methyl)amino]benzoic acid
CID 104553690
3-chloro-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine
CID 104834825
3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 112663507
2-amino-3-[1-cyanopropan-2-yl(methyl)amino]benzoic acid
CID 115546069
2-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid
CID 112657921
1-[methyl(1-methylsulfanylbutan-2-yl)amino]isoquinoline-4-carboxylic acid
CID 106767444
2-[(1S)-1-aminopropyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 103959110
2-amino-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 115545429
2-amino-3-(2-methylpropylsulfanyl)benzoic acid
CID 115547492
2-(2-aminopropyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112666767
1-[4-bromo-2-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanone
CID 112660451

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid?
The IUPAC name of 2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid (CID 112663509) is 2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid.
What is the SMILES notation for 2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid?
The canonical SMILES for 2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid is CCC(CSC)N(C)c1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid?
The InChIKey is HPNPABCTXMBAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-4-9(8-18-3)15(2)11-7-5-6-10(12(11)14)13(16)17/h5-7,9H,4,8,14H2,1-3H3,(H,16,17).
What are the key properties of 2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid?
2-amino-3-[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 2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid is sourced from PubChem (CID 112663509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).