methyl({[4-(thiophen-2-ylmethoxy)phenyl]methyl})amine

• ChemBase ID: 265595
• Molecular Formular: C13H15NOS
• Molecular Mass: 233.3293
• Monoisotopic Mass: 233.08743511
• SMILES: s1c(ccc1)COc1ccc(cc1)CNC
• Canonical SMILES: CNCc1ccc(cc1)OCc1cccs1
• InChI: InChI=1S/C13H15NOS/c1-14-9-11-4-6-12(7-5-11)15-10-13-3-2-8-16-13/h2-8,14H,9-10H2,1H3
• InChIKey: TUBYPRWSBDQWQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(thiophen-2-ylmethoxy)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[4-(thiophen-2-ylmethoxy)phenyl]methyl})amine
• Synonyms: methyl({[4-(thiophen-2-ylmethoxy)phenyl]methyl})amine

Database IDs

• MDL Number: MFCD04512889
• PubChem SID: 164321505
• PubChem CID: 961316

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.17322664
• LogD (pH = 7.4): 0.85480297
• Log P: 3.011278
• Molar Refractivity: 67.2717 cm^3
• Polarizability: 26.296022 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.843

Product Information

• Purity: 95%