2-methoxy-2-phenylethan-1-amine hydrochloride

• ChemBase ID: 254380
• Molecular Formular: C9H14ClNO
• Molecular Mass: 187.66656
• Monoisotopic Mass: 187.07639175
• SMILES: c1(C(OC)CN)ccccc1.Cl
• Canonical SMILES: NCC(c1ccccc1)OC.Cl
• InChI: InChI=1S/C9H13NO.ClH/c1-11-9(7-10)8-5-3-2-4-6-8;/h2-6,9H,7,10H2,1H3;1H
• InChIKey: JREVOOJPTXLMHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-2-phenylethan-1-amine hydrochloride
• IUPAC Traditional name: 2-methoxy-2-phenylethanamine hydrochloride
• Synonyms: 2-methoxy-2-phenylethanamine hydrochloride

Database IDs

• MDL Number: MFCD01708052
• PubChem SID: 164310290
• PubChem CID: 3046412

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7990416
• LogD (pH = 7.4): -0.5024817
• Log P: 1.1118058
• Molar Refractivity: 45.2451 cm^3
• Polarizability: 18.081778 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.075

Product Information

• Purity: 95%
• Salt Data: HCl