[2-(2-chlorophenoxy)ethyl](3-methoxypropyl)amine

• ChemBase ID: 29657
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: c1(c(OCCNCCCOC)cccc1)Cl
• Canonical SMILES: COCCCNCCOc1ccccc1Cl
• InChI: InChI=1S/C12H18ClNO2/c1-15-9-4-7-14-8-10-16-12-6-3-2-5-11(12)13/h2-3,5-6,14H,4,7-10H2,1H3
• InChIKey: XNJNZRAYUZZNBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-chlorophenoxy)ethyl](3-methoxypropyl)amine
• IUPAC Traditional name: [2-(2-chlorophenoxy)ethyl](3-methoxypropyl)amine
• Synonyms: N-[2-(2-Chlorophenoxy)ethyl]-3-methoxy-1-propanamine

Database IDs

• MDL Number: MFCD10688246
• PubChem SID: 160992964
• PubChem CID: 28309038

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1036623
• LogD (pH = 7.4): -0.003034255
• Log P: 2.0682
• Molar Refractivity: 65.9593 cm^3
• Polarizability: 26.157928 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false