(1S)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethan-1-amine

• ChemBase ID: 281787
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: c1c(ccc(c1OC)OCCOC)[C@@H](N)C
• Canonical SMILES: COCCOc1ccc(cc1OC)[C@@H](N)C
• InChI: InChI=1S/C12H19NO3/c1-9(13)10-4-5-11(12(8-10)15-3)16-7-6-14-2/h4-5,8-9H,6-7,13H2,1-3H3/t9-/m0/s1
• InChIKey: HHUKOJYUKSTZBZ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethan-1-amine
• IUPAC Traditional name: (1S)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethanamine
• Synonyms: (1S)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethan-1-amine

Database IDs

• MDL Number: MFCD09829654
• PubChem SID: 180667318
• PubChem CID: 28126455

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8478653
• LogD (pH = 7.4): -1.0324907
• Log P: 1.1532712
• Molar Refractivity: 62.9201 cm^3
• Polarizability: 24.943674 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.951

Product Information

• Purity: 95%