[4-(3-methylphenoxy)phenyl]methanamine

• ChemBase ID: 34492
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: c1cc(cc(c1)C)Oc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)Oc1cccc(c1)C
• InChI: InChI=1S/C14H15NO/c1-11-3-2-4-14(9-11)16-13-7-5-12(10-15)6-8-13/h2-9H,10,15H2,1H3
• InChIKey: LCTHKXNDILXRIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-methylphenoxy)phenyl]methanamine
• IUPAC Traditional name: [4-(3-methylphenoxy)phenyl]methanamine
• Synonyms: 1-[4-(3-Methylphenoxy)phenyl]methanamine

Database IDs

• CAS Number: 864263-07-0
• MDL Number: MFCD07365253
• PubChem SID: 160997799
• PubChem CID: 19627311

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.12693062
• LogD (pH = 7.4): 1.0825939
• Log P: 3.1127229
• Molar Refractivity: 65.8134 cm^3
• Polarizability: 25.83386 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false