N-[2-(dimethylamino)ethyl]-N-(thiophen-2-ylmethyl)pyridin-2-amine

• ChemBase ID: 130326
• Molecular Formular: C14H19N3S
• Molecular Mass: 261.38576
• Monoisotopic Mass: 261.12996862
• SMILES: n1ccccc1N(CCN(C)C)Cc1sccc1
• Canonical SMILES: CN(CCN(c1ccccn1)Cc1cccs1)C
• InChI: InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3
• InChIKey: HNJJXZKZRAWDPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-(thiophen-2-ylmethyl)pyridin-2-amine
• IUPAC Traditional name: rest-on
• Synonyms: Methapyrilene

Database IDs

• CAS Number: 91-80-5
• PubChem SID: 162224605
• PubChem CID: 4098
• CHEBI ID: 6820
• ATC CODE: R06AC05
• Chemspider ID: 3956
• DrugBank ID: DB04819
• KEGG ID: C11114
• Unique Ingredient Identifier: A01LX40298
• Wikipedia Title: Methapyrilene

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.15194288
• LogD (pH = 7.4): 1.7318466
• Log P: 3.1140738
• Molar Refractivity: 78.1648 cm^3
• Polarizability: 29.547686 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true