1-(2-aminoethoxy)-4-methylbenzene

• ChemBase ID: 114093
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1(ccc(cc1)C)OCCN
• Canonical SMILES: NCCOc1ccc(cc1)C
• InChI: InChI=1S/C9H13NO/c1-8-2-4-9(5-3-8)11-7-6-10/h2-5H,6-7,10H2,1H3
• InChIKey: WRJHHZOBJGDIHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-4-methylbenzene
• IUPAC Traditional name: 1-(2-aminoethoxy)-4-methylbenzene
• Synonyms: [2-(4-methylphenoxy)ethyl]amine; 2-(4-methylphenoxy)ethanamine

Database IDs

• CAS Number: 26583-58-4
• MDL Number: MFCD02598961
• PubChem SID: 162099282
• PubChem CID: 2106895

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4295858
• LogD (pH = 7.4): -0.32394755
• Log P: 1.5320121
• Molar Refractivity: 45.5122 cm^3
• Polarizability: 17.991217 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 140°C
• Partition Coefficient: 1.244
• Hydrophobicity(logP): 1.761

Product Information

• Purity: 95%; 95+%