benzyl[2-(1H-indol-3-yl)ethyl]amine

• ChemBase ID: 30260
• Molecular Formular: C17H18N2
• Molecular Mass: 250.33822
• Monoisotopic Mass: 250.14699859
• SMILES: [nH]1cc(c2c1cccc2)CCNCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CNCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H18N2/c1-2-6-14(7-3-1)12-18-11-10-15-13-19-17-9-5-4-8-16(15)17/h1-9,13,18-19H,10-12H2
• InChIKey: PRRZWJAGZHENJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[2-(1H-indol-3-yl)ethyl]amine
• IUPAC Traditional name: benzyl[2-(1H-indol-3-yl)ethyl]amine
• Synonyms: Benzyl-[2-(1H-indol-3-yl)-ethyl]-amine

Database IDs

• MDL Number: MFCD00130161
• PubChem SID: 160993567
• PubChem CID: 45592

CALCULATED PROPERTIES

• Acid pKa: 17.167559
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.42259145
• LogD (pH = 7.4): 1.096063
• Log P: 3.643491
• Molar Refractivity: 79.7601 cm^3
• Polarizability: 32.26503 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false