(3-ethoxyphenyl)methanamine

• ChemBase ID: 34358
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1cc(cc(c1)OCC)CN
• Canonical SMILES: CCOc1cccc(c1)CN
• InChI: InChI=1S/C9H13NO/c1-2-11-9-5-3-4-8(6-9)7-10/h3-6H,2,7,10H2,1H3
• InChIKey: ORFDOJUUDDVASP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-ethoxyphenyl)methanamine
• IUPAC Traditional name: (3-ethoxyphenyl)methanamine
• Synonyms: 1-(3-Ethoxyphenyl)methanamine; (3-ethoxyphenyl)methanamine

Database IDs

• CAS Number: 93071-76-2
• MDL Number: MFCD03410991
• PubChem SID: 160997665
• PubChem CID: 7016224

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6824664
• LogD (pH = 7.4): -0.68916446
• Log P: 1.2981509
• Molar Refractivity: 45.7432 cm^3
• Polarizability: 18.06661 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.542

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%