[(3-methylphenyl)methyl](thiophen-2-ylmethyl)amine hydrochloride

• ChemBase ID: 270585
• Molecular Formular: C13H16ClNS
• Molecular Mass: 253.79084
• Monoisotopic Mass: 253.0691982
• SMILES: s1c(ccc1)CNCc1cc(ccc1)C.Cl
• Canonical SMILES: Cc1cccc(c1)CNCc1cccs1.Cl
• InChI: InChI=1S/C13H15NS.ClH/c1-11-4-2-5-12(8-11)9-14-10-13-6-3-7-15-13;/h2-8,14H,9-10H2,1H3;1H
• InChIKey: BWOPXPQAAXAGLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-methylphenyl)methyl](thiophen-2-ylmethyl)amine hydrochloride
• IUPAC Traditional name: [(3-methylphenyl)methyl](thiophen-2-ylmethyl)amine hydrochloride
• Synonyms: [(3-methylphenyl)methyl](thiophen-2-ylmethyl)amine hydrochloride

Database IDs

• MDL Number: MFCD17480430
• PubChem SID: 164326495
• PubChem CID: 50988157

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7532238
• LogD (pH = 7.4): 2.34899
• Log P: 3.6823704
• Molar Refractivity: 65.8497 cm^3
• Polarizability: 25.565296 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 2.813

Product Information

• Purity: 95%