1-(2-methoxyphenyl)-2,2-dimethylpropan-1-amine hydrochloride

• ChemBase ID: 236717
• Molecular Formular: C12H20ClNO
• Molecular Mass: 229.7463
• Monoisotopic Mass: 229.12334195
• SMILES: c1(C(C(C)(C)C)N)c(OC)cccc1.Cl
• Canonical SMILES: COc1ccccc1C(C(C)(C)C)N.Cl
• InChI: InChI=1S/C12H19NO.ClH/c1-12(2,3)11(13)9-7-5-6-8-10(9)14-4;/h5-8,11H,13H2,1-4H3;1H
• InChIKey: JWNYWDBWDYJPDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-2,2-dimethylpropan-1-amine hydrochloride
• IUPAC Traditional name: 1-(2-methoxyphenyl)-2,2-dimethylpropan-1-amine hydrochloride
• Synonyms: 1-(2-methoxyphenyl)-2,2-dimethylpropan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22369843
• PubChem SID: 164292627
• PubChem CID: 71755766

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2874376
• LogD (pH = 7.4): 1.0091106
• Log P: 2.623414
• Molar Refractivity: 58.8071 cm^3
• Polarizability: 23.605276 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 2.649

Product Information

• Purity: 95%