1-(3,4-dimethylphenyl)-2-phenylethan-1-amine

• ChemBase ID: 236201
• Molecular Formular: C16H19N
• Molecular Mass: 225.32876
• Monoisotopic Mass: 225.15174961
• SMILES: c1(cc(c(cc1)C)C)C(Cc1ccccc1)N
• Canonical SMILES: NC(c1ccc(c(c1)C)C)Cc1ccccc1
• InChI: InChI=1S/C16H19N/c1-12-8-9-15(10-13(12)2)16(17)11-14-6-4-3-5-7-14/h3-10,16H,11,17H2,1-2H3
• InChIKey: NIHHNNTWIYOYRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylphenyl)-2-phenylethan-1-amine
• IUPAC Traditional name: 1-(3,4-dimethylphenyl)-2-phenylethanamine
• Synonyms: 1-(3,4-dimethylphenyl)-2-phenylethan-1-amine

Database IDs

• MDL Number: MFCD11202643
• PubChem SID: 164292111
• PubChem CID: 20270750

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1902888
• LogD (pH = 7.4): 1.915285
• Log P: 4.1987586
• Molar Refractivity: 73.6516 cm^3
• Polarizability: 28.689701 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.919

Product Information

• Purity: 95%