N-[2-(dimethylamino)ethyl]-N-(thiophen-3-ylmethyl)pyridin-2-amine

• ChemBase ID: 130327
• Molecular Formular: C14H19N3S
• Molecular Mass: 261.38576
• Monoisotopic Mass: 261.12996862
• SMILES: CN(C)CCN(Cc1cscc1)c1ccccn1
• Canonical SMILES: CN(CCN(c1ccccn1)Cc1cscc1)C
• InChI: InChI=1S/C14H19N3S/c1-16(2)8-9-17(11-13-6-10-18-12-13)14-5-3-4-7-15-14/h3-7,10,12H,8-9,11H2,1-2H3
• InChIKey: RCGYDFVCAAKKNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-(thiophen-3-ylmethyl)pyridin-2-amine
• IUPAC Traditional name: thenyldiamine
• Synonyms: Thenyldiamine

Database IDs

• CAS Number: 91-79-2
• PubChem SID: 162224606
• PubChem CID: 7066
• Unique Ingredient Identifier: E4U52363JE
• Wikipedia Title: Thenyldiamine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2873663
• LogD (pH = 7.4): 1.5992535
• Log P: 2.9816344
• Molar Refractivity: 78.3807 cm^3
• Polarizability: 29.544996 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true