2-propyl-2,3-dihydro-1H-isoindol-5-amine

• ChemBase ID: 267007
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: N1(Cc2c(C1)ccc(c2)N)CCC
• Canonical SMILES: CCCN1Cc2c(C1)ccc(c2)N
• InChI: InChI=1S/C11H16N2/c1-2-5-13-7-9-3-4-11(12)6-10(9)8-13/h3-4,6H,2,5,7-8,12H2,1H3
• InChIKey: OTVMJIZBIJQTPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyl-2,3-dihydro-1H-isoindol-5-amine
• IUPAC Traditional name: 2-propyl-1,3-dihydroisoindol-5-amine
• Synonyms: 2-propyl-2,3-dihydro-1H-isoindol-5-amine

Database IDs

• MDL Number: MFCD11655080
• PubChem SID: 164322917
• PubChem CID: 43175779

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2943642
• LogD (pH = 7.4): 0.4191764
• Log P: 1.7162743
• Molar Refractivity: 57.1283 cm^3
• Polarizability: 21.496935 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 1.313

Product Information

• Purity: 95%