1-(1H-indol-3-yl)ethan-1-amine

• ChemBase ID: 57824
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: c1ccc2c(c1)c(c[nH]2)C(N)C
• Canonical SMILES: CC(c1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C10H12N2/c1-7(11)9-6-12-10-5-3-2-4-8(9)10/h2-7,12H,11H2,1H3
• InChIKey: VBNMNLNTLNOVIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indol-3-yl)ethan-1-amine
• IUPAC Traditional name: 1-(1H-indol-3-yl)ethanamine
• Synonyms: [1-(1H-Indol-3-yl)ethyl]amine

Database IDs

• CAS Number: 19955-83-0
• MDL Number: MFCD09965855
• PubChem SID: 162062587
• PubChem CID: 3015701

CALCULATED PROPERTIES

• Acid pKa: 15.938281
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.4028223
• LogD (pH = 7.4): -0.82082653
• Log P: 1.6143513
• Molar Refractivity: 50.0367 cm^3
• Polarizability: 20.854511 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false