4-(2,3-dihydro-1H-indol-1-yl)-2-methylaniline

• ChemBase ID: 47888
• Molecular Formular: C15H16N2
• Molecular Mass: 224.30094
• Monoisotopic Mass: 224.13134852
• SMILES: N1(c2cc(c(cc2)N)C)c2c(CC1)cccc2
• Canonical SMILES: Nc1ccc(cc1C)N1CCc2c1cccc2
• InChI: InChI=1S/C15H16N2/c1-11-10-13(6-7-14(11)16)17-9-8-12-4-2-3-5-15(12)17/h2-7,10H,8-9,16H2,1H3
• InChIKey: KCMFMEOXKSRIMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-indol-1-yl)-2-methylaniline
• IUPAC Traditional name: 4-(2,3-dihydroindol-1-yl)-2-methylaniline
• Synonyms: 4-(2,3-Dihydro-1H-indol-1-yl)-2-methylphenylamine

Database IDs

• MDL Number: MFCD12410433
• PubChem SID: 162052651
• PubChem CID: 43436165

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.188858
• LogD (pH = 7.4): 3.3585703
• Log P: 3.3612316
• Molar Refractivity: 72.4921 cm^3
• Polarizability: 26.877913 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false