1-(2-aminoethoxy)-3-methylbenzene

• ChemBase ID: 246726
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1c(OCCN)cccc1C
• Canonical SMILES: NCCOc1cccc(c1)C
• InChI: InChI=1S/C9H13NO/c1-8-3-2-4-9(7-8)11-6-5-10/h2-4,7H,5-6,10H2,1H3
• InChIKey: IGGVZLIHUYNMNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-3-methylbenzene
• IUPAC Traditional name: 1-(2-aminoethoxy)-3-methylbenzene
• Synonyms: 2-(3-methylphenoxy)ethanamine

Database IDs

• CAS Number: 6487-99-6
• MDL Number: MFCD02856329
• PubChem SID: 164302636
• PubChem CID: 2560326

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4295857
• LogD (pH = 7.4): -0.32394752
• Log P: 1.5320121
• Molar Refractivity: 45.5122 cm^3
• Polarizability: 17.9919 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 1.761

Product Information

• Purity: 95%