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

• ChemBase ID: 16613
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: c12c(CN(C1)CCCN)cccc2
• Canonical SMILES: NCCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C11H16N2/c12-6-3-7-13-8-10-4-1-2-5-11(10)9-13/h1-2,4-5H,3,6-9,12H2
• InChIKey: GZYPBRJGFKDLLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21507-93-7
• MDL Number: MFCD06589777
• PubChem SID: 160979920
• PubChem CID: 3146140

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.100328
• LogD (pH = 7.4): -2.020259
• Log P: 0.9288458
• Molar Refractivity: 55.9705 cm^3
• Polarizability: 21.90116 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false