[2-(4-chlorophenoxy)ethyl](oxolan-2-ylmethyl)amine

• ChemBase ID: 30212
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: O1C(CNCCOc2ccc(Cl)cc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)OCCNCC1CCCO1
• InChI: InChI=1S/C13H18ClNO2/c14-11-3-5-12(6-4-11)17-9-7-15-10-13-2-1-8-16-13/h3-6,13,15H,1-2,7-10H2
• InChIKey: AXIOEXHEXJKWDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-chlorophenoxy)ethyl](oxolan-2-ylmethyl)amine
• IUPAC Traditional name: [2-(4-chlorophenoxy)ethyl](oxolan-2-ylmethyl)amine
• Synonyms: [2-(4-Chloro-phenoxy)-ethyl]-(tetrahydro-furan-2-ylmethyl)-amine

Database IDs

• MDL Number: MFCD03211072
• PubChem SID: 160993519
• PubChem CID: 3144569

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6103894
• LogD (pH = 7.4): 0.7775496
• Log P: 2.473805
• Molar Refractivity: 68.3051 cm^3
• Polarizability: 27.246096 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false