(1S)-2-methoxy-1-phenylethan-1-amine

• ChemBase ID: 293894
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: COC[C@@H](N)c1ccccc1
• Canonical SMILES: COC[C@H](c1ccccc1)N
• InChI: InChI=1S/C9H13NO/c1-11-7-9(10)8-5-3-2-4-6-8/h2-6,9H,7,10H2,1H3/t9-/m1/s1
• InChIKey: CMTDMIYJXVBUDX-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-methoxy-1-phenylethan-1-amine
• IUPAC Traditional name: (1S)-2-methoxy-1-phenylethanamine
• Synonyms: (S)-2-Methoxy-1-phenylethanamine

Database IDs

• CAS Number: 91298-74-7
• MDL Number: MFCD01862273
• PubChem SID: 180679425
• PubChem CID: 11768756

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.80327
• LogD (pH = 7.4): -0.51891696
• Log P: 1.1118058
• Molar Refractivity: 45.2451 cm^3
• Polarizability: 18.083508 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%