2-[(4-amino-2-chlorophenyl)(methyl)amino]ethan-1-ol

• ChemBase ID: 47739
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: c1(c(ccc(c1)N)N(CCO)C)Cl
• Canonical SMILES: OCCN(c1ccc(cc1Cl)N)C
• InChI: InChI=1S/C9H13ClN2O/c1-12(4-5-13)9-3-2-7(11)6-8(9)10/h2-3,6,13H,4-5,11H2,1H3
• InChIKey: BJSKBRWLZDPPNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-amino-2-chlorophenyl)(methyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(4-amino-2-chlorophenyl)(methyl)amino]ethanol
• Synonyms: 2-(4-Amino-2-chloromethylanilino)-1-ethanol

Database IDs

• MDL Number: MFCD11642969
• PubChem SID: 162052502
• PubChem CID: 18543475

CALCULATED PROPERTIES

• Acid pKa: 15.579754
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0248531
• LogD (pH = 7.4): 1.1642019
• Log P: 1.1663064
• Molar Refractivity: 56.2841 cm^3
• Polarizability: 20.634966 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false