3-[(2-phenylethoxy)methyl]aniline

• ChemBase ID: 264399
• Molecular Formular: C15H17NO
• Molecular Mass: 227.30158
• Monoisotopic Mass: 227.13101417
• SMILES: c1c(N)cccc1COCCc1ccccc1
• Canonical SMILES: Nc1cccc(c1)COCCc1ccccc1
• InChI: InChI=1S/C15H17NO/c16-15-8-4-7-14(11-15)12-17-10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12,16H2
• InChIKey: ZEYCXHQIDKKZBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-phenylethoxy)methyl]aniline
• IUPAC Traditional name: 3-[(2-phenylethoxy)methyl]aniline
• Synonyms: 3-[(2-phenylethoxy)methyl]aniline

Database IDs

• MDL Number: MFCD11196403
• PubChem SID: 164320309
• PubChem CID: 28995697

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0125523
• LogD (pH = 7.4): 3.0329642
• Log P: 3.033231
• Molar Refractivity: 71.6931 cm^3
• Polarizability: 27.233992 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.67

Product Information

• Purity: 95%