4-[3-(dimethylamino)-2-hydroxypropoxy]aniline

• ChemBase ID: 264966
• Molecular Formular: C11H18N2O2
• Molecular Mass: 210.27282
• Monoisotopic Mass: 210.13682783
• SMILES: O(c1ccc(N)cc1)CC(CN(C)C)O
• Canonical SMILES: OC(CN(C)C)COc1ccc(cc1)N
• InChI: InChI=1S/C11H18N2O2/c1-13(2)7-10(14)8-15-11-5-3-9(12)4-6-11/h3-6,10,14H,7-8,12H2,1-2H3
• InChIKey: BOYVZXJHUROLHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(dimethylamino)-2-hydroxypropoxy]aniline
• IUPAC Traditional name: 4-[3-(dimethylamino)-2-hydroxypropoxy]aniline
• Synonyms: 4-[3-(dimethylamino)-2-hydroxypropoxy]aniline

Database IDs

• MDL Number: MFCD09035252
• PubChem SID: 164320876
• PubChem CID: 11195179

CALCULATED PROPERTIES

• Acid pKa: 14.080269
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7577474
• LogD (pH = 7.4): -0.9438516
• Log P: 0.3749582
• Molar Refractivity: 61.2032 cm^3
• Polarizability: 23.496128 Å^3
• Polar Surface Area: 58.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.278

Product Information

• Purity: 95%