butyl(thiophen-2-ylmethyl)amine

• ChemBase ID: 55138
• Molecular Formular: C9H15NS
• Molecular Mass: 169.2871
• Monoisotopic Mass: 169.09252049
• SMILES: s1c(ccc1)CNCCCC
• Canonical SMILES: CCCCNCc1cccs1
• InChI: InChI=1S/C9H15NS/c1-2-3-6-10-8-9-5-4-7-11-9/h4-5,7,10H,2-3,6,8H2,1H3
• InChIKey: BXLRKCXLIJDFGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 58924-53-1
• MDL Number: MFCD05668044
• PubChem SID: 162059901
• PubChem CID: 1605600

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%