[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]methanamine

• ChemBase ID: 116544
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: N1(c2cc3c(OCCO3)cc2)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C13H18N2O2/c14-8-10-3-4-15(9-10)11-1-2-12-13(7-11)17-6-5-16-12/h1-2,7,10H,3-6,8-9,14H2
• InChIKey: CUDVHSHFVDIMJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]methanamine
• IUPAC Traditional name: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]methanamine
• Synonyms: [1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidinyl]methanamine

Database IDs

• MDL Number: MFCD09944944
• PubChem SID: 162101775
• PubChem CID: 24275321

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1644444
• LogD (pH = 7.4): -1.4722766
• Log P: 0.8631888
• Molar Refractivity: 66.944 cm^3
• Polarizability: 25.778751 Å^3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.877

Product Information

• Purity: 95+%