{[4-(heptyloxy)phenyl]methyl}[(4-methoxyphenyl)methyl]amine

• ChemBase ID: 28822
• Molecular Formular: C22H31NO2
• Molecular Mass: 341.48704
• Monoisotopic Mass: 341.23547924
• SMILES: N(Cc1ccc(cc1)OC)Cc1ccc(cc1)OCCCCCCC
• Canonical SMILES: CCCCCCCOc1ccc(cc1)CNCc1ccc(cc1)OC
• InChI: InChI=1S/C22H31NO2/c1-3-4-5-6-7-16-25-22-14-10-20(11-15-22)18-23-17-19-8-12-21(24-2)13-9-19/h8-15,23H,3-7,16-18H2,1-2H3
• InChIKey: MHVSJTWBFBKHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(heptyloxy)phenyl]methyl}[(4-methoxyphenyl)methyl]amine
• IUPAC Traditional name: {[4-(heptyloxy)phenyl]methyl}[(4-methoxyphenyl)methyl]amine
• Synonyms: N-[4-(Heptyloxy)benzyl](4-methoxyphenyl)-methanamine

Database IDs

• MDL Number: MFCD10687529
• PubChem SID: 160992129
• PubChem CID: 46736146

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5706606
• LogD (pH = 7.4): 4.05767
• Log P: 5.59833
• Molar Refractivity: 104.5216 cm^3
• Polarizability: 41.25824 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false