1-amino-3-[(4-methoxyphenyl)methoxy]propan-2-ol

• ChemBase ID: 264633
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: c1(ccc(cc1)COCC(O)CN)OC
• Canonical SMILES: NCC(COCc1ccc(cc1)OC)O
• InChI: InChI=1S/C11H17NO3/c1-14-11-4-2-9(3-5-11)7-15-8-10(13)6-12/h2-5,10,13H,6-8,12H2,1H3
• InChIKey: BKQWUUIMOPJOMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-[(4-methoxyphenyl)methoxy]propan-2-ol
• IUPAC Traditional name: 1-amino-3-[(4-methoxyphenyl)methoxy]propan-2-ol
• Synonyms: 1-amino-3-[(4-methoxyphenyl)methoxy]propan-2-ol

Database IDs

• MDL Number: MFCD11147557
• PubChem SID: 164320543
• PubChem CID: 43196892

CALCULATED PROPERTIES

• Acid pKa: 14.114331
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7265718
• LogD (pH = 7.4): -1.809649
• Log P: 0.26403254
• Molar Refractivity: 58.0006 cm^3
• Polarizability: 23.04532 Å^3
• Polar Surface Area: 64.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 - 39°C
• Hydrophobicity(logP): 0.3

Product Information

• Purity: 95%