3-(2-methyl-1H-indol-3-yl)propan-1-amine

• ChemBase ID: 306430
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: [nH]1c(c(c2c1cccc2)CCCN)C
• Canonical SMILES: NCCCc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C12H16N2/c1-9-10(6-4-8-13)11-5-2-3-7-12(11)14-9/h2-3,5,7,14H,4,6,8,13H2,1H3
• InChIKey: KTBVYWZVLZVVCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-indol-3-yl)propan-1-amine
• IUPAC Traditional name: 3-(2-methyl-1H-indol-3-yl)propan-1-amine
• Synonyms: 3-(2-methyl-1H-indol-3-yl)propan-1-amine

Database IDs

• CAS Number: 19017-54-0
• MDL Number: MFCD00462210

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.88942087
• LogD (pH = 7.4): -0.3669371
• Log P: 2.1305676
• Molar Refractivity: 60.1236 cm^3
• Polarizability: 24.380356 Å^3
• Polar Surface Area: 41.81 Å^2