2-methyl-4-(1-phenylethoxy)aniline

• ChemBase ID: 269705
• Molecular Formular: C15H17NO
• Molecular Mass: 227.30158
• Monoisotopic Mass: 227.13101417
• SMILES: c1(c(ccc(OC(c2ccccc2)C)c1)N)C
• Canonical SMILES: CC(c1ccccc1)Oc1ccc(c(c1)C)N
• InChI: InChI=1S/C15H17NO/c1-11-10-14(8-9-15(11)16)17-12(2)13-6-4-3-5-7-13/h3-10,12H,16H2,1-2H3
• InChIKey: LKDUICDNPUEDKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(1-phenylethoxy)aniline
• IUPAC Traditional name: 2-methyl-4-(1-phenylethoxy)aniline
• Synonyms: 2-methyl-4-(1-phenylethoxy)aniline

Database IDs

• MDL Number: MFCD12410505
• PubChem SID: 164325615
• PubChem CID: 43436401

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.540586
• LogD (pH = 7.4): 3.6396942
• Log P: 3.641118
• Molar Refractivity: 71.2942 cm^3
• Polarizability: 27.217236 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.53

Product Information

• Purity: 95%