[(3-chlorophenyl)methyl][3-(morpholin-4-yl)propyl]amine

• ChemBase ID: 13341
• Molecular Formular: C14H21ClN2O
• Molecular Mass: 268.78234
• Monoisotopic Mass: 268.13424098
• SMILES: c1cc(cc(c1)CNCCCN1CCOCC1)Cl
• Canonical SMILES: Clc1cccc(c1)CNCCCN1CCOCC1
• InChI: InChI=1S/C14H21ClN2O/c15-14-4-1-3-13(11-14)12-16-5-2-6-17-7-9-18-10-8-17/h1,3-4,11,16H,2,5-10,12H2
• InChIKey: MERFUFHSNCLISH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-chlorophenyl)methyl][3-(morpholin-4-yl)propyl]amine
• IUPAC Traditional name: [(3-chlorophenyl)methyl][3-(morpholin-4-yl)propyl]amine
• Synonyms: (3-Chloro-benzyl)-(3-morpholin-4-yl-propyl)-amine

Database IDs

• MDL Number: MFCD03821864
• PubChem SID: 160976648
• PubChem CID: 2991571

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.272808
• Log P: 1.9957432
• Molar Refractivity: 76.0698 cm^3
• Polarizability: 29.934004 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8882165

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false