2-benzyl-octahydro-1H-isoindol-4-amine

• ChemBase ID: 44699
• Molecular Formular: C15H22N2
• Molecular Mass: 230.34858
• Monoisotopic Mass: 230.17829871
• SMILES: N1(CC2C(C1)CCCC2N)Cc1ccccc1
• Canonical SMILES: NC1CCCC2C1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C15H22N2/c16-15-8-4-7-13-10-17(11-14(13)15)9-12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11,16H2
• InChIKey: DEDUBZVXFIONOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-octahydro-1H-isoindol-4-amine
• IUPAC Traditional name: 2-benzyl-octahydroisoindol-4-amine
• Synonyms: 2-Benzyloctahydro-1H-isoindol-4-amine

Database IDs

• MDL Number: MFCD10758104
• PubChem SID: 162049462
• PubChem CID: 21186482

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.273309
• LogD (pH = 7.4): -2.5204813
• Log P: 2.0237536
• Molar Refractivity: 71.7129 cm^3
• Polarizability: 28.551031 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%