[3-methoxy-4-(2-methoxyethoxy)phenyl]methanamine hydrochloride

• ChemBase ID: 258589
• Molecular Formular: C11H18ClNO3
• Molecular Mass: 247.71852
• Monoisotopic Mass: 247.09752112
• SMILES: c1(c(ccc(c1)CN)OCCOC)OC.Cl
• Canonical SMILES: COCCOc1ccc(cc1OC)CN.Cl
• InChI: InChI=1S/C11H17NO3.ClH/c1-13-5-6-15-10-4-3-9(8-12)7-11(10)14-2;/h3-4,7H,5-6,8,12H2,1-2H3;1H
• InChIKey: SMGKZICTZDEEMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-methoxy-4-(2-methoxyethoxy)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [3-methoxy-4-(2-methoxyethoxy)phenyl]methanamine hydrochloride
• Synonyms: [3-methoxy-4-(2-methoxyethoxy)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD11857836
• PubChem SID: 164314499
• PubChem CID: 43810786

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2435212
• LogD (pH = 7.4): -1.2474625
• Log P: 0.7366962
• Molar Refractivity: 58.5013 cm^3
• Polarizability: 23.10394 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 0.502

Product Information

• Purity: 95%