2-(propan-2-yl)-2,3-dihydro-1H-isoindol-4-amine

• ChemBase ID: 246855
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: N1(Cc2c(C1)cccc2N)C(C)C
• Canonical SMILES: CC(N1Cc2c(C1)cccc2N)C
• InChI: InChI=1S/C11H16N2/c1-8(2)13-6-9-4-3-5-11(12)10(9)7-13/h3-5,8H,6-7,12H2,1-2H3
• InChIKey: APJPGQBMXQDZDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-2,3-dihydro-1H-isoindol-4-amine
• IUPAC Traditional name: 2-isopropyl-1,3-dihydroisoindol-4-amine
• Synonyms: 2-(propan-2-yl)-2,3-dihydro-1H-isoindol-4-amine

Database IDs

• MDL Number: MFCD10007253
• PubChem SID: 164302765
• PubChem CID: 24278639

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2625843
• LogD (pH = 7.4): 0.48920697
• Log P: 1.6103269
• Molar Refractivity: 57.0231 cm^3
• Polarizability: 21.497225 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.093

Product Information

• Purity: 95%