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

• ChemBase ID: 269645
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: c12c(CN(C1)CCCOC)cccc2N
• Canonical SMILES: COCCCN1Cc2c(C1)cccc2N
• InChI: InChI=1S/C12H18N2O/c1-15-7-3-6-14-8-10-4-2-5-12(13)11(10)9-14/h2,4-5H,3,6-9,13H2,1H3
• InChIKey: HRNIBWDVMUVKOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11655099
• PubChem SID: 164325555
• PubChem CID: 43370209

CALCULATED PROPERTIES

• Polarizability: 24.005936 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8069762
• LogD (pH = 7.4): -0.032931823
• Log P: 0.84992814
• Molar Refractivity: 63.7646 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.645

Product Information

• Purity: 95%