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

• ChemBase ID: 23938
• Molecular Formular: C18H21ClN2
• Molecular Mass: 300.82574
• Monoisotopic Mass: 300.13932636
• SMILES: c12n(cc(c1cccc2)CC(C)N)Cc1ccccc1.Cl
• Canonical SMILES: CC(Cc1cn(c2c1cccc2)Cc1ccccc1)N.Cl
• InChI: InChI=1S/C18H20N2.ClH/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;1H
• InChIKey: YHVUTBFBEFHTNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00544192
• PubChem SID: 160987245
• PubChem CID: 23724407

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