1-N,1-N-dimethyl-4-(morpholine-4-carbonyl)benzene-1,2-diamine

• ChemBase ID: 123642
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: C(=O)(N1CCOCC1)c1cc(c(cc1)N(C)C)N
• Canonical SMILES: O=C(c1ccc(c(c1)N)N(C)C)N1CCOCC1
• InChI: InChI=1S/C13H19N3O2/c1-15(2)12-4-3-10(9-11(12)14)13(17)16-5-7-18-8-6-16/h3-4,9H,5-8,14H2,1-2H3
• InChIKey: JUBURURPOVFJEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-dimethyl-4-(morpholine-4-carbonyl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N,1-N-dimethyl-4-(morpholine-4-carbonyl)benzene-1,2-diamine
• Synonyms: (3-amino-4-(dimethylamino)phenyl)(morpholino)methanone

Database IDs

• PubChem SID: 162217995
• PubChem CID: 45492188

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32907468
• LogD (pH = 7.4): 0.33182058
• Log P: 0.33185568
• Molar Refractivity: 73.1333 cm^3
• Polarizability: 26.463547 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true