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

• ChemBase ID: 29660
• Molecular Formular: C19H25NO2
• Molecular Mass: 299.4073
• Monoisotopic Mass: 299.18852905
• SMILES: c1(ccc(cc1)CNCCCOC)OCCc1ccccc1
• Canonical SMILES: COCCCNCc1ccc(cc1)OCCc1ccccc1
• InChI: InChI=1S/C19H25NO2/c1-21-14-5-13-20-16-18-8-10-19(11-9-18)22-15-12-17-6-3-2-4-7-17/h2-4,6-11,20H,5,12-16H2,1H3
• InChIKey: NMJCPNSBRDAFPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10688249
• PubChem SID: 160992967
• PubChem CID: 28309046

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21084647
• LogD (pH = 7.4): 1.2078092
• Log P: 3.4000418
• Molar Refractivity: 91.0457 cm^3
• Polarizability: 35.65963 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false