2-(1H-indol-2-yl)ethan-1-amine

• ChemBase ID: 280675
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: [nH]1c(cc2c1cccc2)CCN
• Canonical SMILES: NCCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C10H12N2/c11-6-5-9-7-8-3-1-2-4-10(8)12-9/h1-4,7,12H,5-6,11H2
• InChIKey: WRAUXDQDRDJTKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(2-aminoethyl)indole
• Synonyms: 2-(1H-indol-2-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD05181726
• PubChem SID: 180666206
• PubChem CID: 439752

CALCULATED PROPERTIES

• Acid pKa: 16.345201
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.8363847
• LogD (pH = 7.4): -1.1983377
• Log P: 1.1777371
• Molar Refractivity: 50.3608 cm^3
• Polarizability: 20.771418 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 1.423

Product Information

• Purity: 95%