[4-(2H-1,3-benzodioxol-5-yl)oxan-4-yl]methanamine

• ChemBase ID: 263330
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: c12cc(C3(CN)CCOCC3)ccc1OCO2
• Canonical SMILES: NCC1(CCOCC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H17NO3/c14-8-13(3-5-15-6-4-13)10-1-2-11-12(7-10)17-9-16-11/h1-2,7H,3-6,8-9,14H2
• InChIKey: CHEZMMVHADBLRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2H-1,3-benzodioxol-5-yl)oxan-4-yl]methanamine
• IUPAC Traditional name: [4-(2H-1,3-benzodioxol-5-yl)oxan-4-yl]methanamine
• Synonyms: [4-(2H-1,3-benzodioxol-5-yl)oxan-4-yl]methanamine

Database IDs

• MDL Number: MFCD10691327
• PubChem SID: 164319240
• PubChem CID: 43119077

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0539238
• LogD (pH = 7.4): -1.0944377
• Log P: 0.93136626
• Molar Refractivity: 63.4723 cm^3
• Polarizability: 25.254099 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.11

Product Information

• Purity: 95%