(2-benzyl-1H-indol-5-yl)methanamine

• ChemBase ID: 799518
• Molecular Formular: C16H16N2
• Molecular Mass: 236.31164
• Monoisotopic Mass: 236.13134852
• SMILES: C(N)c1cc2cc([nH]c2cc1)Cc1ccccc1
• Canonical SMILES: NCc1ccc2c(c1)cc([nH]2)Cc1ccccc1
• InChI: InChI=1S/C16H16N2/c17-11-13-6-7-16-14(8-13)10-15(18-16)9-12-4-2-1-3-5-12/h1-8,10,18H,9,11,17H2
• InChIKey: NOGIEXNFAHCQBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-benzyl-1H-indol-5-yl)methanamine
• IUPAC Traditional name: (2-benzyl-1H-indol-5-yl)methanamine
• Synonyms: (2-benzyl-1H-indol-5-yl)methanamine

Database IDs

• CAS Number: 773884-24-5

CALCULATED PROPERTIES

• Acid pKa: 16.048897
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.07530657
• LogD (pH = 7.4): 1.0839217
• Log P: 3.053664
• Molar Refractivity: 75.3866 cm^3
• Polarizability: 30.414927 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%