1-[3-methoxy-4-(pentyloxy)phenyl]ethan-1-amine

• ChemBase ID: 258810
• Molecular Formular: C14H23NO2
• Molecular Mass: 237.33792
• Monoisotopic Mass: 237.17287898
• SMILES: c1c(ccc(c1OC)OCCCCC)C(N)C
• Canonical SMILES: CCCCCOc1ccc(cc1OC)C(N)C
• InChI: InChI=1S/C14H23NO2/c1-4-5-6-9-17-13-8-7-12(11(2)15)10-14(13)16-3/h7-8,10-11H,4-6,9,15H2,1-3H3
• InChIKey: CFPBLCKRJQHYRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-methoxy-4-(pentyloxy)phenyl]ethan-1-amine
• IUPAC Traditional name: 1-[3-methoxy-4-(pentyloxy)phenyl]ethanamine
• Synonyms: 1-[3-methoxy-4-(pentyloxy)phenyl]ethan-1-amine

Database IDs

• MDL Number: MFCD09814435
• PubChem SID: 164314720
• PubChem CID: 20113091

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.03248083
• LogD (pH = 7.4): 0.78224665
• Log P: 2.9687145
• Molar Refractivity: 70.3512 cm^3
• Polarizability: 27.944576 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.177

Product Information

• Purity: 95%