{2-[(1-methoxypropan-2-yl)oxy]-4-methylphenyl}methanamine

• ChemBase ID: 237048
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1(c(ccc(c1)C)CN)OC(COC)C
• Canonical SMILES: COCC(Oc1cc(C)ccc1CN)C
• InChI: InChI=1S/C12H19NO2/c1-9-4-5-11(7-13)12(6-9)15-10(2)8-14-3/h4-6,10H,7-8,13H2,1-3H3
• InChIKey: PJEIIEALXLFSSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(1-methoxypropan-2-yl)oxy]-4-methylphenyl}methanamine
• IUPAC Traditional name: {2-[(1-methoxypropan-2-yl)oxy]-4-methylphenyl}methanamine
• Synonyms: {2-[(1-methoxypropan-2-yl)oxy]-4-methylphenyl}methanamine

Database IDs

• MDL Number: MFCD19636423
• PubChem SID: 164292958
• PubChem CID: 64042998

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0806178
• LogD (pH = 7.4): 0.23209475
• Log P: 1.824364
• Molar Refractivity: 61.4981 cm^3
• Polarizability: 24.193098 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.711

Product Information

• Purity: 95%