1-amino-2-(4-methoxyphenyl)propan-2-ol

• ChemBase ID: 804583
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: C(C(C)(O)c1ccc(cc1)OC)N
• Canonical SMILES: NCC(c1ccc(cc1)OC)(O)C
• InChI: InChI=1S/C10H15NO2/c1-10(12,7-11)8-3-5-9(13-2)6-4-8/h3-6,12H,7,11H2,1-2H3
• InChIKey: JAFNSZKGJVNORJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-2-(4-methoxyphenyl)propan-2-ol
• IUPAC Traditional name: 1-amino-2-(4-methoxyphenyl)propan-2-ol
• Synonyms: 1-AMINO-2-(4-METHOXY-PHENYL)-PROPAN-2-OL

Database IDs

• CAS Number: 305448-36-6

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -2.3582036
• LogD (pH = 7.4): -1.1973405
• Log P: 0.59158474
• Molar Refractivity: 51.5953 cm^3
• Polarizability: 20.50812 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.972961
• H Acceptors: 3

PROPERTIES

Product Information

• Purity: 98%