2-(1H-inden-3-yl)ethan-1-amine hydrochloride

• ChemBase ID: 285336
• Molecular Formular: C11H14ClN
• Molecular Mass: 195.68856
• Monoisotopic Mass: 195.08147713
• SMILES: C1(=CCc2c1cccc2)CCN.Cl
• Canonical SMILES: NCCC1=CCc2c1cccc2.Cl
• InChI: InChI=1S/C11H13N.ClH/c12-8-7-10-6-5-9-3-1-2-4-11(9)10;/h1-4,6H,5,7-8,12H2;1H
• InChIKey: QAMRTZJFPSJMLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-inden-3-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(3H-inden-1-yl)ethanamine hydrochloride
• Synonyms: 2-(1H-inden-3-yl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD20731240
• PubChem SID: 180670867
• PubChem CID: 56828142

CALCULATED PROPERTIES

• Acid pKa: 18.994373
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1166083
• LogD (pH = 7.4): -0.56625766
• Log P: 1.9021126
• Molar Refractivity: 52.525 cm^3
• Polarizability: 20.238686 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 2.012

Product Information

• Purity: 95%