2-{[(2-aminophenyl)methoxy]methyl}aniline

• ChemBase ID: 262529
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: c1(c(N)cccc1)COCc1c(N)cccc1
• Canonical SMILES: Nc1ccccc1COCc1ccccc1N
• InChI: InChI=1S/C14H16N2O/c15-13-7-3-1-5-11(13)9-17-10-12-6-2-4-8-14(12)16/h1-8H,9-10,15-16H2
• InChIKey: SZJBQSXXLJETCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-aminophenyl)methoxy]methyl}aniline
• IUPAC Traditional name: 2-{[(2-aminophenyl)methoxy]methyl}aniline
• Synonyms: 2-{[(2-aminophenyl)methoxy]methyl}aniline

Database IDs

• MDL Number: MFCD12913189
• PubChem SID: 164318439
• PubChem CID: 12618671

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9064126
• LogD (pH = 7.4): 1.9155266
• Log P: 1.9156438
• Molar Refractivity: 71.6385 cm^3
• Polarizability: 26.586058 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.744

Product Information

• Purity: 95%