3-(2-methoxyphenyl)-2,2-dimethylpropan-1-amine hydrochloride

• ChemBase ID: 274640
• Molecular Formular: C12H20ClNO
• Molecular Mass: 229.7463
• Monoisotopic Mass: 229.12334195
• SMILES: c1(CC(CN)(C)C)c(OC)cccc1.Cl
• Canonical SMILES: NCC(Cc1ccccc1OC)(C)C.Cl
• InChI: InChI=1S/C12H19NO.ClH/c1-12(2,9-13)8-10-6-4-5-7-11(10)14-3;/h4-7H,8-9,13H2,1-3H3;1H
• InChIKey: PSXYLJNGOYAPJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-2,2-dimethylpropan-1-amine hydrochloride
• IUPAC Traditional name: 3-(2-methoxyphenyl)-2,2-dimethylpropan-1-amine hydrochloride
• Synonyms: 3-(2-methoxyphenyl)-2,2-dimethylpropan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD18838924
• PubChem SID: 164330550
• PubChem CID: 54593297

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.59064776
• LogD (pH = 7.4): 0.13814089
• Log P: 2.4175465
• Molar Refractivity: 59.2203 cm^3
• Polarizability: 23.529984 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 2.529

Product Information

• Purity: 95%