N-[1-(thiophen-2-yl)ethyl]cyclohexanamine

• ChemBase ID: 35634
• Molecular Formular: C12H19NS
• Molecular Mass: 209.35096
• Monoisotopic Mass: 209.12382061
• SMILES: c1(sccc1)C(NC1CCCCC1)C
• Canonical SMILES: CC(c1cccs1)NC1CCCCC1
• InChI: InChI=1S/C12H19NS/c1-10(12-8-5-9-14-12)13-11-6-3-2-4-7-11/h5,8-11,13H,2-4,6-7H2,1H3
• InChIKey: RNGBWHJXMXMMPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(thiophen-2-yl)ethyl]cyclohexanamine
• IUPAC Traditional name: N-[1-(thiophen-2-yl)ethyl]cyclohexanamine
• Synonyms: N-(1-Thien-2-ylethyl)cyclohexanamine

Database IDs

• MDL Number: MFCD11138591
• PubChem SID: 160998941
• PubChem CID: 25219735

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.45863622
• LogD (pH = 7.4): 1.3576845
• Log P: 3.6603215
• Molar Refractivity: 61.6289 cm^3
• Polarizability: 24.513601 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false