[(2-methoxyphenyl)methyl](thiophen-2-ylmethyl)amine

• ChemBase ID: 234619
• Molecular Formular: C13H15NOS
• Molecular Mass: 233.3293
• Monoisotopic Mass: 233.08743511
• SMILES: s1c(ccc1)CNCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNCc1cccs1
• InChI: InChI=1S/C13H15NOS/c1-15-13-7-3-2-5-11(13)9-14-10-12-6-4-8-16-12/h2-8,14H,9-10H2,1H3
• InChIKey: BNUOVFLGFYELTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-methoxyphenyl)methyl](thiophen-2-ylmethyl)amine
• IUPAC Traditional name: [(2-methoxyphenyl)methyl](thiophen-2-ylmethyl)amine
• Synonyms: N-(2-methoxybenzyl)-N-(thien-2-ylmethyl)amine

Database IDs

• MDL Number: MFCD04530312
• PubChem SID: 164290529
• PubChem CID: 2115238

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.45740864
• LogD (pH = 7.4): 2.1896367
• Log P: 3.011278
• Molar Refractivity: 67.2717 cm^3
• Polarizability: 26.297071 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.233

Product Information

• Purity: 95%