2-{4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl}ethan-1-ol

• ChemBase ID: 78627
• Molecular Formular: C14H20Cl2N2O
• Molecular Mass: 303.2274
• Monoisotopic Mass: 302.09526863
• SMILES: N1(Cc2ccc(cc2Cl)Cl)CCN(CCO)CCC1
• Canonical SMILES: OCCN1CCCN(CC1)Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H20Cl2N2O/c15-13-3-2-12(14(16)10-13)11-18-5-1-4-17(6-7-18)8-9-19/h2-3,10,19H,1,4-9,11H2
• InChIKey: OUNVQIRIRNXYNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl}ethanol
• Synonyms: 2-[4-(2,4-dichlorobenzyl)-1,4-diazepan-1-yl]ethan-1-ol

Database IDs

• MDL Number: MFCD01312036
• PubChem SID: 162043390
• PubChem CID: 2774065

CALCULATED PROPERTIES

• Acid pKa: 15.593175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.76593226
• LogD (pH = 7.4): 0.90890276
• Log P: 2.3397093
• Molar Refractivity: 81.4181 cm^3
• Polarizability: 31.744986 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true