2-(3,4-dimethylphenoxy)propan-1-amine

• ChemBase ID: 811429
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: NCC(C)Oc1cc(c(cc1)C)C
• Canonical SMILES: NCC(Oc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C11H17NO/c1-8-4-5-11(6-9(8)2)13-10(3)7-12/h4-6,10H,7,12H2,1-3H3
• InChIKey: UHWNETBQPWKEAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethylphenoxy)propan-1-amine
• IUPAC Traditional name: 2-(3,4-dimethylphenoxy)propan-1-amine
• Synonyms: 2-(3,4-DIMETHYL-PHENOXY)-PROPYLAMINE

Database IDs

• CAS Number: 6440-92-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.50614333
• LogD (pH = 7.4): 0.56460464
• Log P: 2.4620085
• Molar Refractivity: 54.9722 cm^3
• Polarizability: 21.603298 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%