3-[(4,5-dihydro-1H-imidazol-2-ylmethyl)(4-methylphenyl)amino]phenol; acetic acid

• ChemBase ID: 264215
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: N(c1cc(O)ccc1)(CC1=NCCN1)c1ccc(cc1)C.C(=O)(O)C
• Canonical SMILES: Cc1ccc(cc1)N(c1cccc(c1)O)CC1=NCCN1.CC(=O)O
• InChI: InChI=1S/C17H19N3O.C2H4O2/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15;1-2(3)4/h2-8,11,21H,9-10,12H2,1H3,(H,18,19);1H3,(H,3,4)
• InChIKey: BKSNZPUAZBUONA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4,5-dihydro-1H-imidazol-2-ylmethyl)(4-methylphenyl)amino]phenol; acetic acid
• IUPAC Traditional name: acetic acid; phentolamine
• Synonyms: 3-[(4,5-dihydro-1H-imidazol-2-ylmethyl)(4-methylphenyl)amino]phenol; acetic acid

Database IDs

• MDL Number: MFCD13196280
• PubChem SID: 164320125
• PubChem CID: 45792519

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5305635
• LogD (pH = 7.4): 1.3010917
• Log P: 2.515108
• Molar Refractivity: 84.2513 cm^3
• Polarizability: 31.93207 Å^3
• Polar Surface Area: 47.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.779238

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.809

Product Information

• Purity: 95%