2-{[2-(aminomethyl)phenyl](methyl)amino}ethan-1-ol

• ChemBase ID: 49096
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: c1(c(CN)cccc1)N(CCO)C
• Canonical SMILES: OCCN(c1ccccc1CN)C
• InChI: InChI=1S/C10H16N2O/c1-12(6-7-13)10-5-3-2-4-9(10)8-11/h2-5,13H,6-8,11H2,1H3
• InChIKey: SDLNERINWWHAQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(aminomethyl)phenyl](methyl)amino}ethan-1-ol
• IUPAC Traditional name: 2-{[2-(aminomethyl)phenyl](methyl)amino}ethanol
• Synonyms: 2-[2-(Aminomethyl)(methyl)anilino]-1-ethanol

Database IDs

• MDL Number: MFCD12772571
• PubChem SID: 162053859
• PubChem CID: 53408896

CALCULATED PROPERTIES

• Acid pKa: 15.579807
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4065673
• LogD (pH = 7.4): -1.1479343
• Log P: 0.5169561
• Molar Refractivity: 55.2523 cm^3
• Polarizability: 20.980288 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false