2-(3,5-dimethylphenoxy)propan-1-amine

• ChemBase ID: 808788
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: NCC(C)Oc1cc(cc(c1)C)C
• Canonical SMILES: NCC(Oc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C11H17NO/c1-8-4-9(2)6-11(5-8)13-10(3)7-12/h4-6,10H,7,12H2,1-3H3
• InChIKey: ACFRZPLMCBBNBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethylphenoxy)propan-1-amine
• IUPAC Traditional name: 2-(3,5-dimethylphenoxy)propan-1-amine
• Synonyms: 2-(3,5-DIMETHYL-PHENOXY)-PROPYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.50614333
• LogD (pH = 7.4): 0.5646047
• Log P: 2.4620085
• Molar Refractivity: 54.9722 cm^3
• Polarizability: 21.60406 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%