(2-chlorophenyl)(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine

• ChemBase ID: 283973
• Molecular Formular: C15H14ClNO2
• Molecular Mass: 275.73016
• Monoisotopic Mass: 275.07130637
• SMILES: c1(C(c2cc3c(OCCO3)cc2)N)c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1C(c1ccc2c(c1)OCCO2)N
• InChI: InChI=1S/C15H14ClNO2/c16-12-4-2-1-3-11(12)15(17)10-5-6-13-14(9-10)19-8-7-18-13/h1-6,9,15H,7-8,17H2
• InChIKey: ACOUQABLVLKBMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chlorophenyl)(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
• IUPAC Traditional name: (2-chlorophenyl)(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
• Synonyms: (2-chlorophenyl)(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine

Database IDs

• MDL Number: MFCD12531464
• PubChem SID: 180669504
• PubChem CID: 43186661

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19234046
• LogD (pH = 7.4): 1.6865584
• Log P: 3.0004315
• Molar Refractivity: 74.5764 cm^3
• Polarizability: 29.454147 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.079

Product Information

• Purity: 95%