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

• ChemBase ID: 267353
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(Cc2c(C1)ccc(c2)N)CCCC
• Canonical SMILES: CCCCN1Cc2c(C1)ccc(c2)N
• InChI: InChI=1S/C12H18N2/c1-2-3-6-14-8-10-4-5-12(13)7-11(10)9-14/h4-5,7H,2-3,6,8-9,13H2,1H3
• InChIKey: AZIHCNZTNDHDQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11655042
• PubChem SID: 164323263
• PubChem CID: 43370058

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.92668617
• LogD (pH = 7.4): 0.7512869
• Log P: 2.160843
• Molar Refractivity: 61.7293 cm^3
• Polarizability: 23.343584 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 1.842

Product Information

• Purity: 95%