methyl(thiophen-2-ylmethyl)amine

• ChemBase ID: 24603
• Molecular Formular: C6H9NS
• Molecular Mass: 127.20736
• Monoisotopic Mass: 127.04557029
• SMILES: s1c(ccc1)CNC
• Canonical SMILES: CNCc1cccs1
• InChI: InChI=1S/C6H9NS/c1-7-5-6-3-2-4-8-6/h2-4,7H,5H2,1H3
• InChIKey: TTXJMSRLGMWEJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(thiophen-2-ylmethyl)amine
• IUPAC Traditional name: methyl(thiophen-2-ylmethyl)amine
• Synonyms: N-Methyl-1-(2-thienyl)methanamine hydrochloride; N-methyl-1-(2-thienyl)methanamine; N-Methyl-N-(thien-2-ylmethyl)amine; N-Methyl-1-(thiophen-2-yl)methanamine

Database IDs

• CAS Number: 58255-18-8
• MDL Number: MFCD04625435; MFCD03306020
• PubChem SID: 160987910
• PubChem CID: 436153

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6698753
• LogD (pH = 7.4): -0.3545153
• Log P: 1.444476
• Molar Refractivity: 36.1959 cm^3
• Polarizability: 14.183092 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Partition Coefficient: 0.867
• Hydrophobicity(logP): 1.156

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl