methyl[1-(thiophen-3-yl)propan-2-yl]amine hydrochloride

• ChemBase ID: 286264
• Molecular Formular: C8H14ClNS
• Molecular Mass: 191.72146
• Monoisotopic Mass: 191.05354813
• SMILES: s1cc(cc1)CC(NC)C.Cl
• Canonical SMILES: CNC(Cc1cscc1)C.Cl
• InChI: InChI=1S/C8H13NS.ClH/c1-7(9-2)5-8-3-4-10-6-8;/h3-4,6-7,9H,5H2,1-2H3;1H
• InChIKey: MOLMVRYJRLEFIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602753
• PubChem SID: 180671795
• PubChem CID: 73994837

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2006478
• LogD (pH = 7.4): -0.48272464
• Log P: 2.0172727
• Molar Refractivity: 45.5856 cm^3
• Polarizability: 17.785734 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 1.534

Product Information

• Purity: 95%