2-{[(2,4-dichlorophenyl)methyl]amino}butan-1-ol

• ChemBase ID: 248946
• Molecular Formular: C11H15Cl2NO
• Molecular Mass: 248.1489
• Monoisotopic Mass: 247.05306947
• SMILES: c1(c(CNC(CO)CC)ccc(c1)Cl)Cl
• Canonical SMILES: CCC(NCc1ccc(cc1Cl)Cl)CO
• InChI: InChI=1S/C11H15Cl2NO/c1-2-10(7-15)14-6-8-3-4-9(12)5-11(8)13/h3-5,10,14-15H,2,6-7H2,1H3
• InChIKey: YFMRRLBEWOTNIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2,4-dichlorophenyl)methyl]amino}butan-1-ol
• IUPAC Traditional name: 2-{[(2,4-dichlorophenyl)methyl]amino}butan-1-ol
• Synonyms: 2-[(2,4-dichlorobenzyl)amino]butan-1-ol

Database IDs

• MDL Number: MFCD04478126
• PubChem SID: 164304856
• PubChem CID: 4264831

CALCULATED PROPERTIES

• Acid pKa: 15.120449
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.17505729
• LogD (pH = 7.4): 1.8442258
• Log P: 2.9886794
• Molar Refractivity: 64.1507 cm^3
• Polarizability: 25.427826 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.182

Product Information

• Purity: 95%