4-({[(4-methoxyphenyl)methyl]amino}methyl)-N,N-dimethylaniline

• ChemBase ID: 13230
• Molecular Formular: C17H22N2O
• Molecular Mass: 270.36938
• Monoisotopic Mass: 270.17321333
• SMILES: c1c(ccc(c1)CNCc1ccc(cc1)N(C)C)OC
• Canonical SMILES: COc1ccc(cc1)CNCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C17H22N2O/c1-19(2)16-8-4-14(5-9-16)12-18-13-15-6-10-17(20-3)11-7-15/h4-11,18H,12-13H2,1-3H3
• InChIKey: UMWLNIWSXCFEEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(4-methoxyphenyl)methyl]amino}methyl)-N,N-dimethylaniline
• IUPAC Traditional name: 4-({[(4-methoxyphenyl)methyl]amino}methyl)-N,N-dimethylaniline
• Synonyms: {4-[(4-Methoxy-benzylamino)-methyl]-phenyl}-dimethyl-amine

Database IDs

• MDL Number: MFCD03724419
• PubChem SID: 160976537
• PubChem CID: 846162

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0718964
• LogD (pH = 7.4): 1.4783511
• Log P: 3.2064404
• Molar Refractivity: 84.8104 cm^3
• Polarizability: 32.507305 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false