[3-(2-chlorophenoxy)propyl](methyl)amine

• ChemBase ID: 18711
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: c1(c(OCCCNC)cccc1)Cl
• Canonical SMILES: CNCCCOc1ccccc1Cl
• InChI: InChI=1S/C10H14ClNO/c1-12-7-4-8-13-10-6-3-2-5-9(10)11/h2-3,5-6,12H,4,7-8H2,1H3
• InChIKey: YSRGMQHOVYBDLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-chlorophenoxy)propyl](methyl)amine
• IUPAC Traditional name: [3-(2-chlorophenoxy)propyl](methyl)amine
• Synonyms: 3-(2-chlorophenoxy)-N-methyl-1-propanamine; [3-(2-Chloro-phenoxy)-propyl]-methyl-amine

Database IDs

• CAS Number: 883547-84-0
• MDL Number: MFCD08146574
• PubChem SID: 160982018
• PubChem CID: 6504197

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1083535
• LogD (pH = 7.4): -0.47862294
• Log P: 2.1151755
• Molar Refractivity: 54.9158 cm^3
• Polarizability: 21.777617 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false