1-N,1-N-diethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine

• ChemBase ID: 244636
• Molecular Formular: C15H20N2S
• Molecular Mass: 260.3977
• Monoisotopic Mass: 260.13471965
• SMILES: s1c(ccc1)CNc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)NCc1cccs1)CC
• InChI: InChI=1S/C15H20N2S/c1-3-17(4-2)14-9-7-13(8-10-14)16-12-15-6-5-11-18-15/h5-11,16H,3-4,12H2,1-2H3
• InChIKey: NMEGNBFRBIKXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-diethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
• IUPAC Traditional name: 1-N,1-N-diethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
• Synonyms: N,N-diethyl-N'-(thien-2-ylmethyl)benzene-1,4-diamine

Database IDs

• MDL Number: MFCD04525945
• PubChem SID: 164300546
• PubChem CID: 964323

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9895848
• LogD (pH = 7.4): 3.5829213
• Log P: 3.905038
• Molar Refractivity: 81.6801 cm^3
• Polarizability: 30.065983 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.958

Product Information

• Purity: 95%