2-{[(3-aminophenyl)methyl](methyl)amino}ethan-1-ol

• ChemBase ID: 308551
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: c1(CN(CCO)C)cc(N)ccc1
• Canonical SMILES: OCCN(Cc1cccc(c1)N)C
• InChI: InChI=1S/C10H16N2O/c1-12(5-6-13)8-9-3-2-4-10(11)7-9/h2-4,7,13H,5-6,8,11H2,1H3
• InChIKey: DGYKFZLLFICWRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-aminophenyl)methyl](methyl)amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(3-aminophenyl)methyl](methyl)amino}ethanol
• Synonyms: 2-[(3-aminobenzyl)(methyl)amino]ethanol

Database IDs

• CAS Number: 738572-09-3
• MDL Number: MFCD11053991

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.0321623
• Log P: 0.39561462
• Molar Refractivity: 55.5934 cm^3
• Polarizability: 20.981731 Å^3
• Polar Surface Area: 49.49 Å^2
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7091484