4-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)aniline

• ChemBase ID: 246908
• Molecular Formular: C16H20N2OS
• Molecular Mass: 288.4078
• Monoisotopic Mass: 288.12963427
• SMILES: s1c(ccc1)CNc1ccc(CN2CCOCC2)cc1
• Canonical SMILES: O1CCN(CC1)Cc1ccc(cc1)NCc1cccs1
• InChI: InChI=1S/C16H20N2OS/c1-2-16(20-11-1)12-17-15-5-3-14(4-6-15)13-18-7-9-19-10-8-18/h1-6,11,17H,7-10,12-13H2
• InChIKey: TXGCDIYFUXILRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)aniline
• IUPAC Traditional name: 4-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)aniline
• Synonyms: N-[4-(morpholin-4-ylmethyl)phenyl]-N-(thien-2-ylmethyl)amine

Database IDs

• MDL Number: MFCD04584785
• PubChem SID: 164302818
• PubChem CID: 2562088

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.131376
• LogD (pH = 7.4): 2.6046832
• Log P: 2.8062747
• Molar Refractivity: 85.3715 cm^3
• Polarizability: 32.24666 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.482

Product Information

• Purity: 95%