acetic acid; dibenzylamine

• ChemBase ID: 108539
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: CC(=O)O.C(NCc1ccccc1)c1ccccc1
• Canonical SMILES: N(Cc1ccccc1)Cc1ccccc1.CC(=O)O
• InChI: InChI=1S/C14H15N.C2H4O2/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-2(3)4/h1-10,15H,11-12H2;1H3,(H,3,4)
• InChIKey: MTZKXRGZXUJKIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetic acid; dibenzylamine
• IUPAC Traditional name: acetic acid; dibenzyl amine
• Synonyms: DIBENZYLAMINE MONOACETATE

Database IDs

• CAS Number: 72088-84-7
• PubChem SID: 162088908
• PubChem CID: 174893

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.1655053
• LogD (pH = 7.4): 1.5395616
• Log P: 3.2560678
• Molar Refractivity: 63.9186 cm^3
• Polarizability: 25.242508 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207744

MP Biomedicals Rare Chemical collection