N-(4-aminophenyl)-2-[bis(2-hydroxyethyl)amino]-N-methylacetamide

• ChemBase ID: 239134
• Molecular Formular: C13H21N3O3
• Molecular Mass: 267.32414
• Monoisotopic Mass: 267.15829155
• SMILES: C(=O)(N(c1ccc(N)cc1)C)CN(CCO)CCO
• Canonical SMILES: OCCN(CC(=O)N(c1ccc(cc1)N)C)CCO
• InChI: InChI=1S/C13H21N3O3/c1-15(12-4-2-11(14)3-5-12)13(19)10-16(6-8-17)7-9-18/h2-5,17-18H,6-10,14H2,1H3
• InChIKey: CSXASEXGKFKBOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-2-[bis(2-hydroxyethyl)amino]-N-methylacetamide
• IUPAC Traditional name: N-(4-aminophenyl)-2-[bis(2-hydroxyethyl)amino]-N-methylacetamide
• Synonyms: N-(4-aminophenyl)-2-[bis(2-hydroxyethyl)amino]-N-methylacetamide

Database IDs

• MDL Number: MFCD13286700
• PubChem SID: 164295044
• PubChem CID: 23507557

CALCULATED PROPERTIES

• Acid pKa: 15.288994
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5784147
• LogD (pH = 7.4): -1.3417826
• Log P: -1.2426093
• Molar Refractivity: 74.7509 cm^3
• Polarizability: 28.335869 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.655

Product Information

• Purity: 95%