3-(4-ethylphenyl)propan-1-amine

• ChemBase ID: 808730
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: NCCCc1ccc(cc1)CC
• Canonical SMILES: NCCCc1ccc(cc1)CC
• InChI: InChI=1S/C11H17N/c1-2-10-5-7-11(8-6-10)4-3-9-12/h5-8H,2-4,9,12H2,1H3
• InChIKey: CGEGRIWPKUJAOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylphenyl)propan-1-amine
• IUPAC Traditional name: 3-(4-ethylphenyl)propan-1-amine
• Synonyms: 3-(4-ETHYL-PHENYL)-PROPYLAMINE

Database IDs

• CAS Number: 465529-32-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.2297553
• LogD (pH = 7.4): 0.29270178
• Log P: 2.790234
• Molar Refractivity: 53.5296 cm^3
• Polarizability: 20.975931 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%