butyl(thiophen-2-ylmethyl)amine hydrochloride

• ChemBase ID: 121428
• Molecular Formular: C9H16ClNS
• Molecular Mass: 205.74804
• Monoisotopic Mass: 205.0691982
• SMILES: s1c(ccc1)CNCCCC.Cl
• Canonical SMILES: CCCCNCc1cccs1.Cl
• InChI: InChI=1S/C9H15NS.ClH/c1-2-3-6-10-8-9-5-4-7-11-9;/h4-5,7,10H,2-3,6,8H2,1H3;1H
• InChIKey: ZIVHEGOSGPPUPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl(thiophen-2-ylmethyl)amine hydrochloride
• IUPAC Traditional name: butyl(thiophen-2-ylmethyl)amine hydrochloride
• Synonyms: N-(thiophen-2-ylmethyl)butan-1-amine hydrochloride

Database IDs

• PubChem SID: 162215781
• PubChem CID: 17289353

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.40171558
• LogD (pH = 7.4): 0.70801234
• Log P: 2.768375
• Molar Refractivity: 50.0695 cm^3
• Polarizability: 19.71417 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl