N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide

• ChemBase ID: 259415
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: N1C(C(=O)NCCN(C)C)CCc2c1cccc2
• Canonical SMILES: CN(CCNC(=O)C1CCc2c(N1)cccc2)C
• InChI: InChI=1S/C14H21N3O/c1-17(2)10-9-15-14(18)13-8-7-11-5-3-4-6-12(11)16-13/h3-6,13,16H,7-10H2,1-2H3,(H,15,18)
• InChIKey: IGBMADMPTFCCGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide

Database IDs

• MDL Number: MFCD09949679
• PubChem SID: 164315325
• PubChem CID: 24709937

CALCULATED PROPERTIES

• Acid pKa: 15.474528
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.832387
• LogD (pH = 7.4): -0.08381947
• Log P: 1.0557986
• Molar Refractivity: 74.7303 cm^3
• Polarizability: 28.205929 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.626

Product Information

• Purity: 95%