2-(3,5-dimethylphenyl)-1-(3-methoxyphenyl)ethan-1-amine

• ChemBase ID: 279224
• Molecular Formular: C17H21NO
• Molecular Mass: 255.35474
• Monoisotopic Mass: 255.1623143
• SMILES: c1(CC(c2cc(OC)ccc2)N)cc(cc(c1)C)C
• Canonical SMILES: COc1cccc(c1)C(Cc1cc(C)cc(c1)C)N
• InChI: InChI=1S/C17H21NO/c1-12-7-13(2)9-14(8-12)10-17(18)15-5-4-6-16(11-15)19-3/h4-9,11,17H,10,18H2,1-3H3
• InChIKey: LGFHYNNNCWRVMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethylphenyl)-1-(3-methoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3,5-dimethylphenyl)-1-(3-methoxyphenyl)ethanamine
• Synonyms: 2-(3,5-dimethylphenyl)-1-(3-methoxyphenyl)ethan-1-amine

Database IDs

• MDL Number: MFCD12862679
• PubChem SID: 164335134
• PubChem CID: 54595202

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0417597
• LogD (pH = 7.4): 1.8765758
• Log P: 4.041087
• Molar Refractivity: 80.1148 cm^3
• Polarizability: 31.15276 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.888

Product Information

• Purity: 95%