[2-(4-methoxyphenoxy)ethyl](thiophen-2-ylmethyl)amine

• ChemBase ID: 29270
• Molecular Formular: C14H17NO2S
• Molecular Mass: 263.35528
• Monoisotopic Mass: 263.09799979
• SMILES: s1c(ccc1)CNCCOc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCCNCc1cccs1
• InChI: InChI=1S/C14H17NO2S/c1-16-12-4-6-13(7-5-12)17-9-8-15-11-14-3-2-10-18-14/h2-7,10,15H,8-9,11H2,1H3
• InChIKey: VYGVCUFNENRLOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methoxyphenoxy)ethyl](thiophen-2-ylmethyl)amine
• IUPAC Traditional name: [2-(4-methoxyphenoxy)ethyl](thiophen-2-ylmethyl)amine
• Synonyms: N-[2-(4-Methoxyphenoxy)ethyl]-N-(2-thienylmethyl)amine

Database IDs

• MDL Number: MFCD10687881
• PubChem SID: 160992577
• PubChem CID: 28308570

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.051358953
• LogD (pH = 7.4): 1.4932313
• Log P: 2.9308543
• Molar Refractivity: 73.2113 cm^3
• Polarizability: 28.813847 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false