4-(2H-1,3-benzodioxol-5-yl)butan-2-amine

• ChemBase ID: 255612
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c12c(OCO1)ccc(c2)CCC(N)C
• Canonical SMILES: CC(CCc1ccc2c(c1)OCO2)N
• InChI: InChI=1S/C11H15NO2/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h4-6,8H,2-3,7,12H2,1H3
• InChIKey: LWUIKWNECJUNDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)butan-2-amine
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)butan-2-amine
• Synonyms: 4-(2H-1,3-benzodioxol-5-yl)butan-2-amine

Database IDs

• MDL Number: MFCD09732717
• PubChem SID: 164311522
• PubChem CID: 162424

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1532037
• LogD (pH = 7.4): -0.7720894
• Log P: 1.8720527
• Molar Refractivity: 54.0731 cm^3
• Polarizability: 21.604013 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.686

Product Information

• Purity: 95%