4-[(4-bromophenyl)methyl]-3,5-dimethoxyaniline

• ChemBase ID: 44765
• Molecular Formular: C15H16BrNO2
• Molecular Mass: 322.19704
• Monoisotopic Mass: 321.03644076
• SMILES: c1(c(cc(cc1OC)N)OC)Cc1ccc(Br)cc1
• Canonical SMILES: COc1cc(N)cc(c1Cc1ccc(cc1)Br)OC
• InChI: InChI=1S/C15H16BrNO2/c1-18-14-8-12(17)9-15(19-2)13(14)7-10-3-5-11(16)6-4-10/h3-6,8-9H,7,17H2,1-2H3
• InChIKey: GYMIOMFJRVLBSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-bromophenyl)methyl]-3,5-dimethoxyaniline
• IUPAC Traditional name: 4-[(4-bromophenyl)methyl]-3,5-dimethoxyaniline
• Synonyms: 4-(4-Bromobenzyl)-3,5-dimethoxyaniline

Database IDs

• CAS Number: 1092389-35-9
• MDL Number: MFCD11841062
• PubChem SID: 162049528
• PubChem CID: 40148111

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.684037
• LogD (pH = 7.4): 3.6894546
• Log P: 3.689524
• Molar Refractivity: 81.0448 cm^3
• Polarizability: 30.589956 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171 °C; 169-171°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%