(1H-indol-2-ylmethyl)(propan-2-yl)amine hydrochloride

• ChemBase ID: 55581
• Molecular Formular: C12H17ClN2
• Molecular Mass: 224.72978
• Monoisotopic Mass: 224.10802623
• SMILES: [nH]1c(cc2c1cccc2)CNC(C)C.Cl
• Canonical SMILES: CC(NCc1cc2c([nH]1)cccc2)C.Cl
• InChI: InChI=1S/C12H16N2.ClH/c1-9(2)13-8-11-7-10-5-3-4-6-12(10)14-11;/h3-7,9,13-14H,8H2,1-2H3;1H
• InChIKey: RPYRJLRMFPNSKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-indol-2-ylmethyl)(propan-2-yl)amine hydrochloride
• IUPAC Traditional name: (1H-indol-2-ylmethyl)(isopropyl)amine hydrochloride
• Synonyms: N-(1H-Indol-2-ylmethyl)propan-2-amine hydrochloride

Database IDs

• MDL Number: MFCD11043132
• PubChem SID: 162060344
• PubChem CID: 56773631

CALCULATED PROPERTIES

• Acid pKa: 15.665781
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.8482408
• LogD (pH = 7.4): 0.2517665
• Log P: 2.3237407
• Molar Refractivity: 59.4374 cm^3
• Polarizability: 24.547165 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false