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

• ChemBase ID: 14778
• Molecular Formular: C12H15ClN2S
• Molecular Mass: 254.7789
• Monoisotopic Mass: 254.06444717
• SMILES: c1c(c(sc1)CNCc1cnccc1)C.Cl
• Canonical SMILES: Cc1ccsc1CNCc1cccnc1.Cl
• InChI: InChI=1S/C12H14N2S.ClH/c1-10-4-6-15-12(10)9-14-8-11-3-2-5-13-7-11;/h2-7,14H,8-9H2,1H3;1H
• InChIKey: OPDSNLZWVYWFQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04150729
• PubChem SID: 160978085
• PubChem CID: 2950772

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.32000485
• LogD (pH = 7.4): 1.3640563
• Log P: 2.464698
• Molar Refractivity: 63.6928 cm^3
• Polarizability: 24.638178 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false