[2-(3-methoxypropoxy)-4-methylphenyl]methanamine

• ChemBase ID: 236752
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1(c(ccc(c1)C)CN)OCCCOC
• Canonical SMILES: COCCCOc1cc(C)ccc1CN
• InChI: InChI=1S/C12H19NO2/c1-10-4-5-11(9-13)12(8-10)15-7-3-6-14-2/h4-5,8H,3,6-7,9,13H2,1-2H3
• InChIKey: KQYSJHFLFARYLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-methoxypropoxy)-4-methylphenyl]methanamine
• IUPAC Traditional name: [2-(3-methoxypropoxy)-4-methylphenyl]methanamine
• Synonyms: [2-(3-methoxypropoxy)-4-methylphenyl]methanamine

Database IDs

• MDL Number: MFCD16704922
• PubChem SID: 164292662
• PubChem CID: 62306790

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4379421
• LogD (pH = 7.4): -0.12713608
• Log P: 1.4677486
• Molar Refractivity: 61.9447 cm^3
• Polarizability: 24.193367 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.785

Product Information

• Purity: 95%