hexadecyl(thiophen-2-ylmethyl)amine

• ChemBase ID: 28853
• Molecular Formular: C21H39NS
• Molecular Mass: 337.60606
• Monoisotopic Mass: 337.28032125
• SMILES: s1c(ccc1)CNCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCNCc1cccs1
• InChI: InChI=1S/C21H39NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-20-21-17-16-19-23-21/h16-17,19,22H,2-15,18,20H2,1H3
• InChIKey: VURMRPLLFYFVEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecyl(thiophen-2-ylmethyl)amine
• IUPAC Traditional name: hexadecyl(thiophen-2-ylmethyl)amine
• Synonyms: N-(2-Thienylmethyl)-1-hexadecanamine

Database IDs

• MDL Number: MFCD10687548
• PubChem SID: 160992160
• PubChem CID: 46736151

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.9331717
• LogD (pH = 7.4): 6.0432205
• Log P: 8.103199
• Molar Refractivity: 105.2815 cm^3
• Polarizability: 41.864136 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false