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

• ChemBase ID: 15233
• Molecular Formular: C18H20N2
• Molecular Mass: 264.3648
• Monoisotopic Mass: 264.16264865
• SMILES: c12n(cc(c1cccc2)CC(C)N)Cc1ccccc1
• Canonical SMILES: CC(Cc1cn(c2c1cccc2)Cc1ccccc1)N
• InChI: InChI=1S/C18H20N2/c1-14(19)11-16-13-20(12-15-7-3-2-4-8-15)18-10-6-5-9-17(16)18/h2-10,13-14H,11-12,19H2,1H3
• InChIKey: GDRWQEOJSGTFNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06009952
• PubChem SID: 160978540
• PubChem CID: 3137663

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8341992
• LogD (pH = 7.4): 1.4203303
• Log P: 3.8511617
• Molar Refractivity: 84.301 cm^3
• Polarizability: 34.02666 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false