2,3-dimethyl-1H-indol-5-amine

• ChemBase ID: 30941
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: [nH]1c(c(c2c1ccc(c2)N)C)C
• Canonical SMILES: Nc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C10H12N2/c1-6-7(2)12-10-4-3-8(11)5-9(6)10/h3-5,12H,11H2,1-2H3
• InChIKey: NEFAZJJIHDDXKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-1H-indol-5-amine
• IUPAC Traditional name: 2,3-dimethyl-1H-indol-5-amine
• Synonyms: 2,3-Dimethyl-1H-indol-5-ylamine

Database IDs

• CAS Number: 16712-58-6
• MDL Number: MFCD00086324
• PubChem SID: 160994248
• PubChem CID: 258688

CALCULATED PROPERTIES

• Acid pKa: 17.979572
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.9476228
• LogD (pH = 7.4): 1.9559573
• Log P: 1.9560646
• Molar Refractivity: 52.0358 cm^3
• Polarizability: 20.268965 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false