2-[4-(propan-2-yl)phenyl]-2,3-dihydro-1H-isoindol-5-amine

• ChemBase ID: 246259
• Molecular Formular: C17H20N2
• Molecular Mass: 252.3541
• Monoisotopic Mass: 252.16264865
• SMILES: N1(Cc2c(C1)ccc(c2)N)c1ccc(cc1)C(C)C
• Canonical SMILES: Nc1ccc2c(c1)CN(C2)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C17H20N2/c1-12(2)13-4-7-17(8-5-13)19-10-14-3-6-16(18)9-15(14)11-19/h3-9,12H,10-11,18H2,1-2H3
• InChIKey: KMOWSBJDYXASIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)phenyl]-2,3-dihydro-1H-isoindol-5-amine
• IUPAC Traditional name: 2-(4-isopropylphenyl)-1,3-dihydroisoindol-5-amine
• Synonyms: 2-[4-(propan-2-yl)phenyl]-2,3-dihydro-1H-isoindol-5-amine

Database IDs

• MDL Number: MFCD12614772
• PubChem SID: 164302169
• PubChem CID: 43175739

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.95357
• LogD (pH = 7.4): 3.9728222
• Log P: 3.9730732
• Molar Refractivity: 82.545 cm^3
• Polarizability: 30.64748 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 3.281

Product Information

• Purity: 95%