4-amino-N-(1,4-dioxan-2-ylmethyl)benzamide

• ChemBase ID: 274064
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: C(=O)(NCC1OCCOC1)c1ccc(N)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N)NCC1OCCOC1
• InChI: InChI=1S/C12H16N2O3/c13-10-3-1-9(2-4-10)12(15)14-7-11-8-16-5-6-17-11/h1-4,11H,5-8,13H2,(H,14,15)
• InChIKey: JUWXRKNWHSECJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(1,4-dioxan-2-ylmethyl)benzamide
• IUPAC Traditional name: 4-amino-N-(1,4-dioxan-2-ylmethyl)benzamide
• Synonyms: 4-amino-N-(1,4-dioxan-2-ylmethyl)benzamide

Database IDs

• MDL Number: MFCD12858280
• PubChem SID: 164329974
• PubChem CID: 54593016

CALCULATED PROPERTIES

• Acid pKa: 15.732178
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.010354385
• LogD (pH = 7.4): 0.012894843
• Log P: 0.012927332
• Molar Refractivity: 64.5217 cm^3
• Polarizability: 24.194778 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.325

Product Information

• Purity: 95%