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

• ChemBase ID: 268180
• Molecular Formular: C9H14ClNO
• Molecular Mass: 187.66656
• Monoisotopic Mass: 187.07639175
• SMILES: c1(C(N)COC)ccccc1.Cl
• Canonical SMILES: COCC(c1ccccc1)N.Cl
• InChI: InChI=1S/C9H13NO.ClH/c1-11-7-9(10)8-5-3-2-4-6-8;/h2-6,9H,7,10H2,1H3;1H
• InChIKey: DLMKXYXAHHMDJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622062
• PubChem SID: 164324090
• PubChem CID: 19693359

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

Physical Property

• Hydrophobicity(logP): 0.956

Product Information

• Purity: 95%