4-(2-aminoethyl)-2-methoxyphenol

• ChemBase ID: 125397
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: COc1cc(ccc1O)CCN
• Canonical SMILES: NCCc1ccc(c(c1)OC)O
• InChI: InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3
• InChIKey: DIVQKHQLANKJQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethyl)-2-methoxyphenol
• IUPAC Traditional name: methoxytyramine
• Synonyms: 3-O-methyldopamine; 3-Methoxytyramine; 4-(2-AMinoethyl)-2-Methoxyphenol

Database IDs

• CAS Number: 554-52-9
• PubChem SID: 162219747
• PubChem CID: 1669
• Chemspider ID: 1606
• MeSH Name: 3-methoxytyramine
• Wikipedia Title: 3-Methoxytyramine

CALCULATED PROPERTIES

• Acid pKa: 10.389796
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.082626
• LogD (pH = 7.4): -1.3664865
• Log P: 0.5270477
• Molar Refractivity: 47.7305 cm^3
• Polarizability: 18.579695 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%