bis(N-[1-(3-aminophenyl)ethyl]acetamide); sulfuric acid

• ChemBase ID: 55024
• Molecular Formular: C20H30N4O6S
• Molecular Mass: 454.5404
• Monoisotopic Mass: 454.1886057
• SMILES: N(C(=O)C)C(c1cc(N)ccc1)C.N(C(=O)C)C(c1cc(N)ccc1)C.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.CC(=O)NC(c1cccc(c1)N)C.CC(=O)NC(c1cccc(c1)N)C
• InChI: InChI=1S/2C10H14N2O.H2O4S/c2*1-7(12-8(2)13)9-4-3-5-10(11)6-9;1-5(2,3)4/h2*3-7H,11H2,1-2H3,(H,12,13);(H2,1,2,3,4)
• InChIKey: YRGMLKPDYXTBHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(N-[1-(3-aminophenyl)ethyl]acetamide); sulfuric acid
• IUPAC Traditional name: bis(N-[1-(3-aminophenyl)ethyl]acetamide); sulfuric acid
• Synonyms: N-[1-(3-Aminophenyl)ethyl]acetamide compound with sulfuric acid (2:1)

Database IDs

• MDL Number: MFCD18252914
• PubChem SID: 162059787
• PubChem CID: 56773445

CALCULATED PROPERTIES

• Acid pKa: 15.95555
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.48079914
• LogD (pH = 7.4): 0.50518984
• Log P: 0.5055099
• Molar Refractivity: 53.0944 cm^3
• Polarizability: 20.037561 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false