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

• ChemBase ID: 269740
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(Cc2c(C1)cccc2N)C(CCC)C
• Canonical SMILES: CCCC(N1Cc2c(C1)cccc2N)C
• InChI: InChI=1S/C13H20N2/c1-3-5-10(2)15-8-11-6-4-7-13(14)12(11)9-15/h4,6-7,10H,3,5,8-9,14H2,1-2H3
• InChIKey: WUXZIMTVPUKZAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11655051
• PubChem SID: 164325650
• PubChem CID: 43370114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.55394506
• LogD (pH = 7.4): 1.0945984
• Log P: 2.5774179
• Molar Refractivity: 66.1481 cm^3
• Polarizability: 25.19058 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.151

Product Information

• Purity: 95%