1-benzyl-2-methyl-1H-indol-5-amine

• ChemBase ID: 31189
• Molecular Formular: C16H16N2
• Molecular Mass: 236.31164
• Monoisotopic Mass: 236.13134852
• SMILES: n1(c(cc2c1ccc(c2)N)C)Cc1ccccc1
• Canonical SMILES: Nc1ccc2c(c1)cc(n2Cc1ccccc1)C
• InChI: InChI=1S/C16H16N2/c1-12-9-14-10-15(17)7-8-16(14)18(12)11-13-5-3-2-4-6-13/h2-10H,11,17H2,1H3
• InChIKey: LJLQCOSHAAUPAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-methyl-1H-indol-5-amine
• IUPAC Traditional name: 1-benzyl-2-methylindol-5-amine
• Synonyms: 1-Benzyl-2-methyl-1H-indol-5-ylamine

Database IDs

• MDL Number: MFCD07396653
• PubChem SID: 160994496
• PubChem CID: 6493744

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.383769
• LogD (pH = 7.4): 3.3907032
• Log P: 3.3907924
• Molar Refractivity: 76.5039 cm^3
• Polarizability: 29.913635 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false