4-ethoxy-2,3-dihydro-1H-inden-1-amine hydrochloride

• ChemBase ID: 269732
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: c12c(C(CC1)N)cccc2OCC.Cl
• Canonical SMILES: CCOc1cccc2c1CCC2N.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-2-13-11-5-3-4-8-9(11)6-7-10(8)12;/h3-5,10H,2,6-7,12H2,1H3;1H
• InChIKey: JWVXGYDHEVGHOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-2,3-dihydro-1H-inden-1-amine hydrochloride
• IUPAC Traditional name: 4-ethoxy-2,3-dihydro-1H-inden-1-amine hydrochloride
• Synonyms: 4-ethoxy-2,3-dihydro-1H-inden-1-amine hydrochloride

Database IDs

• MDL Number: MFCD16990681
• PubChem SID: 164325642
• PubChem CID: 50988257

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1610053
• LogD (pH = 7.4): -0.37116352
• Log P: 1.8423752
• Molar Refractivity: 53.324 cm^3
• Polarizability: 20.940624 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 1.956

Product Information

• Purity: 95%