2-(4-chloro-3-methylphenoxy)propan-1-amine

• ChemBase ID: 811424
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: NCC(C)Oc1cc(c(cc1)Cl)C
• Canonical SMILES: NCC(Oc1ccc(c(c1)C)Cl)C
• InChI: InChI=1S/C10H14ClNO/c1-7-5-9(3-4-10(7)11)13-8(2)6-12/h3-5,8H,6,12H2,1-2H3
• InChIKey: ZPKZGUOPTIOCJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-methylphenoxy)propan-1-amine
• IUPAC Traditional name: 2-(4-chloro-3-methylphenoxy)propan-1-amine
• Synonyms: 2-(4-CHLORO-3-METHYL-PHENOXY)-PROPYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.41552
• LogD (pH = 7.4): 0.65522796
• Log P: 2.5526319
• Molar Refractivity: 54.7358 cm^3
• Polarizability: 21.673677 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%