[1-(2H-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine

• ChemBase ID: 116543
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(c2cc3c(OCO3)cc2)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H16N2O2/c13-6-9-3-4-14(7-9)10-1-2-11-12(5-10)16-8-15-11/h1-2,5,9H,3-4,6-8,13H2
• InChIKey: BPBONVUJEKXSET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2H-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine
• IUPAC Traditional name: [1-(2H-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine
• Synonyms: [1-(1,3-Benzodioxol-5-yl)-3-pyrrolidinyl]methanamine

Database IDs

• MDL Number: MFCD10003789
• PubChem SID: 162101016
• PubChem CID: 24275320

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0490992
• LogD (pH = 7.4): -1.3621075
• Log P: 0.9732897
• Molar Refractivity: 61.7535 cm^3
• Polarizability: 23.935917 Å^3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.987

Product Information

• Purity: 95+%