1-(2-aminoethoxy)-4-methoxybenzene

• ChemBase ID: 30227
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: c1(ccc(cc1)OCCN)OC
• Canonical SMILES: NCCOc1ccc(cc1)OC
• InChI: InChI=1S/C9H13NO2/c1-11-8-2-4-9(5-3-8)12-7-6-10/h2-5H,6-7,10H2,1H3
• InChIKey: YXRCDWIZAGWUBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-4-methoxybenzene
• IUPAC Traditional name: 1-(2-aminoethoxy)-4-methoxybenzene
• Synonyms: 2-(4-Methoxyphenoxy)ethylamine; 2-(4-Methoxyphenoxy)-1-ethanamine; 2-(4-methoxyphenoxy)ethanamine; [2-(4-methoxyphenoxy)ethyl]amine

Database IDs

• CAS Number: 50800-92-5
• MDL Number: MFCD00052978
• PubChem SID: 160993534
• PubChem CID: 1797793

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1006784
• LogD (pH = 7.4): -0.9950402
• Log P: 0.8609195
• Molar Refractivity: 46.9342 cm^3
• Polarizability: 18.728556 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-40°C; 90 - 92°C
• Boiling Point: 122-124°C/3mm; 130 °C @ 0.3mm Hg
• Partition Coefficient: 0.902
• Hydrophobicity(logP): 1.351

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; 95%; 95+%; TECH