[(2-butoxyphenyl)methyl][(4-methoxyphenyl)methyl]amine

• ChemBase ID: 28821
• Molecular Formular: C19H25NO2
• Molecular Mass: 299.4073
• Monoisotopic Mass: 299.18852905
• SMILES: c1(c(OCCCC)cccc1)CNCc1ccc(cc1)OC
• Canonical SMILES: CCCCOc1ccccc1CNCc1ccc(cc1)OC
• InChI: InChI=1S/C19H25NO2/c1-3-4-13-22-19-8-6-5-7-17(19)15-20-14-16-9-11-18(21-2)12-10-16/h5-12,20H,3-4,13-15H2,1-2H3
• InChIKey: YWGRSMJWXRKSOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-butoxyphenyl)methyl][(4-methoxyphenyl)methyl]amine
• IUPAC Traditional name: [(2-butoxyphenyl)methyl][(4-methoxyphenyl)methyl]amine
• Synonyms: (2-Butoxyphenyl)-N-(4-methoxybenzyl)methanamine

Database IDs

• MDL Number: MFCD10687528
• PubChem SID: 160992128
• PubChem CID: 28307993

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4973273
• LogD (pH = 7.4): 3.185934
• Log P: 4.264624
• Molar Refractivity: 90.7186 cm^3
• Polarizability: 35.71986 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false