[2-(2-methylphenoxy)ethyl](thiophen-2-ylmethyl)amine

• ChemBase ID: 29269
• Molecular Formular: C14H17NOS
• Molecular Mass: 247.35588
• Monoisotopic Mass: 247.10308517
• SMILES: s1c(ccc1)CNCCOc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1OCCNCc1cccs1
• InChI: InChI=1S/C14H17NOS/c1-12-5-2-3-7-14(12)16-9-8-15-11-13-6-4-10-17-13/h2-7,10,15H,8-9,11H2,1H3
• InChIKey: KQEXKIIYGMLAAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-methylphenoxy)ethyl](thiophen-2-ylmethyl)amine
• IUPAC Traditional name: [2-(2-methylphenoxy)ethyl](thiophen-2-ylmethyl)amine
• Synonyms: 2-(2-Methylphenoxy)-N-(2-thienylmethyl)-1-ethanamine

Database IDs

• MDL Number: MFCD10687880
• PubChem SID: 160992576
• PubChem CID: 28308568

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6214088
• LogD (pH = 7.4): 2.1678476
• Log P: 3.601947
• Molar Refractivity: 71.7893 cm^3
• Polarizability: 28.068096 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