{[4-(2-methoxyethoxy)phenyl]methyl}(3-methoxypropyl)amine

• ChemBase ID: 29661
• Molecular Formular: C14H23NO3
• Molecular Mass: 253.33732
• Monoisotopic Mass: 253.1677936
• SMILES: c1(ccc(cc1)CNCCCOC)OCCOC
• Canonical SMILES: COCCCNCc1ccc(cc1)OCCOC
• InChI: InChI=1S/C14H23NO3/c1-16-9-3-8-15-12-13-4-6-14(7-5-13)18-11-10-17-2/h4-7,15H,3,8-12H2,1-2H3
• InChIKey: FDPVZEQUWBIPNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(2-methoxyethoxy)phenyl]methyl}(3-methoxypropyl)amine
• IUPAC Traditional name: {[4-(2-methoxyethoxy)phenyl]methyl}(3-methoxypropyl)amine
• Synonyms: 3-Methoxy-N-[4-(2-methoxyethoxy)benzyl]-1-propanamine

Database IDs

• MDL Number: MFCD10688250
• PubChem SID: 160992968
• PubChem CID: 28309048

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8491424
• LogD (pH = 7.4): -0.8513453
• Log P: 1.3399321
• Molar Refractivity: 72.7216 cm^3
• Polarizability: 28.6419 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false