[3-(4-chlorophenoxy)propyl](methyl)amine

• ChemBase ID: 18712
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: c1(Cl)ccc(cc1)OCCCNC
• Canonical SMILES: CNCCCOc1ccc(cc1)Cl
• InChI: InChI=1S/C10H14ClNO/c1-12-7-2-8-13-10-5-3-9(11)4-6-10/h3-6,12H,2,7-8H2,1H3
• InChIKey: HZMWCNCPSPAYGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-chlorophenoxy)propyl](methyl)amine
• IUPAC Traditional name: [3-(4-chlorophenoxy)propyl](methyl)amine
• Synonyms: 3-(4-chlorophenoxy)-N-methyl-1-propanamine; 3-(4-Chlorophenoxy)-N-methyl-1-propanamine; [3-(4-chlorophenoxy)propyl](methyl)amine; [3-(4-Chloro-phenoxy)-propyl]-methyl-amine

Database IDs

• CAS Number: 90945-06-5
• MDL Number: MFCD08146575
• PubChem SID: 160982019
• PubChem CID: 6504198

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1083535
• LogD (pH = 7.4): -0.47862324
• Log P: 2.1151755
• Molar Refractivity: 54.9158 cm^3
• Polarizability: 21.750881 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.783

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C10H14ClNO

DETAILS

Sigma Aldrich - CBR00262

Other Notes
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Legal Information
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