methyl[(3-methylthiophen-2-yl)methyl]amine hydrochloride

• ChemBase ID: 30448
• Molecular Formular: C7H12ClNS
• Molecular Mass: 177.69488
• Monoisotopic Mass: 177.03789807
• SMILES: c1(c(ccs1)C)CNC.Cl
• Canonical SMILES: CNCc1sccc1C.Cl
• InChI: InChI=1S/C7H11NS.ClH/c1-6-3-4-9-7(6)5-8-2;/h3-4,8H,5H2,1-2H3;1H
• InChIKey: YWUYLYGTMBZXNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(3-methylthiophen-2-yl)methyl]amine hydrochloride
• IUPAC Traditional name: methyl[(3-methylthiophen-2-yl)methyl]amine hydrochloride
• Synonyms: N-methyl-N-[(3-methylthien-2-yl)methyl]amine hydrochloride; Methyl-(3-methyl-thiophen-2-ylmethyl)-amine hydrochloride

Database IDs

• MDL Number: MFCD07106801
• PubChem SID: 160993755
• PubChem CID: 16187615

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1940639
• LogD (pH = 7.4): -0.0027093014
• Log P: 1.9578974
• Molar Refractivity: 41.2371 cm^3
• Polarizability: 15.94135 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 1.605

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl