4-(benzyloxy)benzene-1,2-diamine

• ChemBase ID: 161669
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: c1c(cc(c(c1)N)N)OCc1ccccc1
• Canonical SMILES: Nc1ccc(cc1N)OCc1ccccc1
• InChI: InChI=1S/C13H14N2O/c14-12-7-6-11(8-13(12)15)16-9-10-4-2-1-3-5-10/h1-8H,9,14-15H2
• InChIKey: UQVGKXPXBIVFMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)benzene-1,2-diamine
• IUPAC Traditional name: 4-(benzyloxy)benzene-1,2-diamine
• Synonyms: 4-(Phenylmethoxy)-1,2-benzenediamine Hydrochloride; 1,2-Diamino-4-benzyloxybenzene Hydrochloride; 4-Benzyloxy-1,2-benzenediamine Hydrochloride; 4-Benzyloxy-o-phenylenediamine Hydrochloride; 4-Benzyloxy-1,2-phenylenediamine Dihydrochloride

Database IDs

• CAS Number: 41927-18-8
• PubChem SID: 162255804
• PubChem CID: 13162239

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7914724
• LogD (pH = 7.4): 1.8809258
• Log P: 1.8821957
• Molar Refractivity: 66.5346 cm^3
• Polarizability: 24.728512 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Purple Solid
• Melting Point: 182-185°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - B287665

Useful as analgesic, antihypertensive and antiinflammatory agent.