2-chloro-N-{[4-(morpholin-4-ylmethyl)phenyl]methyl}propanamide hydrochloride

• ChemBase ID: 271105
• Molecular Formular: C15H22Cl2N2O2
• Molecular Mass: 333.25338
• Monoisotopic Mass: 332.10583331
• SMILES: C(=O)(NCc1ccc(CN2CCOCC2)cc1)C(Cl)C.Cl
• Canonical SMILES: O=C(C(Cl)C)NCc1ccc(cc1)CN1CCOCC1.Cl
• InChI: InChI=1S/C15H21ClN2O2.ClH/c1-12(16)15(19)17-10-13-2-4-14(5-3-13)11-18-6-8-20-9-7-18;/h2-5,12H,6-11H2,1H3,(H,17,19);1H
• InChIKey: DQNPTBZZVYBHBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[4-(morpholin-4-ylmethyl)phenyl]methyl}propanamide hydrochloride
• IUPAC Traditional name: 2-chloro-N-{[4-(morpholin-4-ylmethyl)phenyl]methyl}propanamide hydrochloride
• Synonyms: 2-chloro-N-{[4-(morpholin-4-ylmethyl)phenyl]methyl}propanamide hydrochloride

Database IDs

• MDL Number: MFCD17977072
• PubChem SID: 164327015
• PubChem CID: 50988100

CALCULATED PROPERTIES

• Acid pKa: 13.228357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2158817
• LogD (pH = 7.4): 1.5948025
• Log P: 1.7468653
• Molar Refractivity: 80.8395 cm^3
• Polarizability: 31.422005 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 1.839

Product Information

• Purity: 95%