ethyl({2-[4-(propan-2-yl)phenoxy]propyl})amine

• ChemBase ID: 29246
• Molecular Formular: C14H23NO
• Molecular Mass: 221.33852
• Monoisotopic Mass: 221.17796436
• SMILES: c1(ccc(OC(CNCC)C)cc1)C(C)C
• Canonical SMILES: CCNCC(Oc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C14H23NO/c1-5-15-10-12(4)16-14-8-6-13(7-9-14)11(2)3/h6-9,11-12,15H,5,10H2,1-4H3
• InChIKey: VQUPBVDAVIAHGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({2-[4-(propan-2-yl)phenoxy]propyl})amine
• IUPAC Traditional name: ethyl[2-(4-isopropylphenoxy)propyl]amine
• Synonyms: N-Ethyl-2-(4-isopropylphenoxy)-1-propanamine

Database IDs

• MDL Number: MFCD10687863
• PubChem SID: 160992553
• PubChem CID: 46736256

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.26856884
• LogD (pH = 7.4): 1.1737418
• Log P: 3.4695632
• Molar Refractivity: 68.6038 cm^3
• Polarizability: 27.220615 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false