2-[2-(dimethylamino)ethyl]-2,3-dihydro-1H-isoindol-4-amine

• ChemBase ID: 242014
• Molecular Formular: C12H19N3
• Molecular Mass: 205.29936
• Monoisotopic Mass: 205.15789762
• SMILES: c12c(CN(C1)CCN(C)C)cccc2N
• Canonical SMILES: CN(CCN1Cc2c(C1)cccc2N)C
• InChI: InChI=1S/C12H19N3/c1-14(2)6-7-15-8-10-4-3-5-12(13)11(10)9-15/h3-5H,6-9,13H2,1-2H3
• InChIKey: MZGYFDVOLDFIHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(dimethylamino)ethyl]-2,3-dihydro-1H-isoindol-4-amine
• IUPAC Traditional name: 2-[2-(dimethylamino)ethyl]-1,3-dihydroisoindol-4-amine
• Synonyms: 2-[2-(dimethylamino)ethyl]-2,3-dihydro-1H-isoindol-4-amine

Database IDs

• MDL Number: MFCD10007260
• PubChem SID: 164297924
• PubChem CID: 24278646

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.463649
• LogD (pH = 7.4): -0.89567935
• Log P: 0.85558844
• Molar Refractivity: 65.8748 cm^3
• Polarizability: 24.863468 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.63

Product Information

• Purity: 95%