[2-(methoxymethyl)phenyl]methanamine

• ChemBase ID: 31956
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1(c(COC)cccc1)CN
• Canonical SMILES: COCc1ccccc1CN
• InChI: InChI=1S/C9H13NO/c1-11-7-9-5-3-2-4-8(9)6-10/h2-5H,6-7,10H2,1H3
• InChIKey: NHRIWUULBXVLFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(methoxymethyl)phenyl]methanamine
• IUPAC Traditional name: [2-(methoxymethyl)phenyl]methanamine
• Synonyms: 2-Methoxymethyl-benzylamine; 1-[2-(methoxymethyl)phenyl]methanamine

Database IDs

• CAS Number: 88032-03-5
• MDL Number: MFCD09737485
• PubChem SID: 160995263
• PubChem CID: 12628891

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.003314
• LogD (pH = 7.4): -0.9930285
• Log P: 0.974791
• Molar Refractivity: 46.0985 cm^3
• Polarizability: 18.077417 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.822

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%