(2-phenoxyethyl)(propan-2-yl)amine

• ChemBase ID: 29110
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: N(C(C)C)CCOc1ccccc1
• Canonical SMILES: CC(NCCOc1ccccc1)C
• InChI: InChI=1S/C11H17NO/c1-10(2)12-8-9-13-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3
• InChIKey: WVFGRNGNOVCUFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-phenoxyethyl)(propan-2-yl)amine
• IUPAC Traditional name: isopropyl(2-phenoxyethyl)amine
• Synonyms: N-(2-Phenoxyethyl)-2-propanamine; N-(2-phenoxyethyl)propan-2-amine

Database IDs

• CAS Number: 55247-30-8
• MDL Number: MFCD08691703
• PubChem SID: 160992417
• PubChem CID: 20251981

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.97049886
• LogD (pH = 7.4): -0.016340492
• Log P: 2.224554
• Molar Refractivity: 54.413 cm^3
• Polarizability: 21.763979 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false