[3-(benzyloxy)phenyl]methanamine hydrochloride

• ChemBase ID: 55425
• Molecular Formular: C14H16ClNO
• Molecular Mass: 249.73594
• Monoisotopic Mass: 249.09204182
• SMILES: c1(cccc(c1)CN)OCc1ccccc1.Cl
• Canonical SMILES: NCc1cccc(c1)OCc1ccccc1.Cl
• InChI: InChI=1S/C14H15NO.ClH/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12;/h1-9H,10-11,15H2;1H
• InChIKey: OOQQYQQLMPJNJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(benzyloxy)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [3-(benzyloxy)phenyl]methanamine hydrochloride
• Synonyms: (3-(benzyloxy)phenyl)methanamine hydrochloride; [3-(Benzyloxy)benzyl]amine hydrochloride

Database IDs

• CAS Number: 104566-43-0
• MDL Number: MFCD15732122
• PubChem SID: 162060188
• PubChem CID: 19744718

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.31450847
• LogD (pH = 7.4): 0.6808134
• Log P: 2.665816
• Molar Refractivity: 65.6072 cm^3
• Polarizability: 25.850647 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl