1-(2-methoxyphenyl)ethan-1-amine

• ChemBase ID: 16704
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1(c(cccc1)C(C)N)OC
• Canonical SMILES: COc1ccccc1C(N)C
• InChI: InChI=1S/C9H13NO/c1-7(10)8-5-3-4-6-9(8)11-2/h3-7H,10H2,1-2H3
• InChIKey: VENQOHAPVLVQKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 1-(2-methoxyphenyl)ethanamine
• Synonyms: 1-(2-methoxyphenyl)ethanamine; 1-(2-Methoxy-phenyl)-ethylamine

Database IDs

• CAS Number: 40023-74-3
• MDL Number: MFCD00593475
• PubChem SID: 160980011
• PubChem CID: 2794230

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5898026
• LogD (pH = 7.4): -0.4201213
• Log P: 1.357918
• Molar Refractivity: 45.4134 cm^3
• Polarizability: 18.066557 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 168°C
• Hydrophobicity(logP): 1.322

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%