3-methyl-1-(thiophen-2-yl)butan-1-amine hydrochloride

• ChemBase ID: 262043
• Molecular Formular: C9H16ClNS
• Molecular Mass: 205.74804
• Monoisotopic Mass: 205.0691982
• SMILES: c1(sccc1)C(CC(C)C)N.Cl
• Canonical SMILES: CC(CC(c1cccs1)N)C.Cl
• InChI: InChI=1S/C9H15NS.ClH/c1-7(2)6-8(10)9-4-3-5-11-9;/h3-5,7-8H,6,10H2,1-2H3;1H
• InChIKey: IVQRZFOWUMMFGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(thiophen-2-yl)butan-1-amine hydrochloride
• IUPAC Traditional name: 3-methyl-1-(thiophen-2-yl)butan-1-amine hydrochloride
• Synonyms: 3-methyl-1-(thiophen-2-yl)butan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD12913059
• PubChem SID: 164317953
• PubChem CID: 45791962

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.2693195
• LogD (pH = 7.4): 0.8822986
• Log P: 2.6825807
• Molar Refractivity: 49.5137 cm^3
• Polarizability: 19.714085 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 329 - 331°C
• Hydrophobicity(logP): 2.506

Product Information

• Purity: 95%