2,3-dihydro-1H-inden-5-yl(thiophen-2-yl)methanamine

• ChemBase ID: 251910
• Molecular Formular: C14H15NS
• Molecular Mass: 229.3406
• Monoisotopic Mass: 229.09252049
• SMILES: c1(C(c2cc3c(cc2)CCC3)N)sccc1
• Canonical SMILES: NC(c1ccc2c(c1)CCC2)c1cccs1
• InChI: InChI=1S/C14H15NS/c15-14(13-5-2-8-16-13)12-7-6-10-3-1-4-11(10)9-12/h2,5-9,14H,1,3-4,15H2
• InChIKey: VWKRPRAHESWVTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-inden-5-yl(thiophen-2-yl)methanamine
• IUPAC Traditional name: 2,3-dihydro-1H-inden-5-yl(thiophen-2-yl)methanamine
• Synonyms: 1-(2,3-dihydro-1H-inden-5-yl)-1-thien-2-ylmethanamine

Database IDs

• MDL Number: MFCD07838419
• PubChem SID: 164307820
• PubChem CID: 16227042

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0524445
• LogD (pH = 7.4): 2.6096382
• Log P: 3.8038213
• Molar Refractivity: 68.5853 cm^3
• Polarizability: 26.590096 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.101

Product Information

• Purity: 95%