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

• ChemBase ID: 259093
• Molecular Formular: C14H23Cl2N3O
• Molecular Mass: 320.25792
• Monoisotopic Mass: 319.12181773
• SMILES: N1C(C(=O)NCCN(C)C)Cc2c(C1)cccc2.Cl.Cl
• Canonical SMILES: CN(CCNC(=O)C1NCc2c(C1)cccc2)C.Cl.Cl
• InChI: InChI=1S/C14H21N3O.2ClH/c1-17(2)8-7-15-14(18)13-9-11-5-3-4-6-12(11)10-16-13;;/h3-6,13,16H,7-10H2,1-2H3,(H,15,18);2*1H
• InChIKey: ORXPWPHKNKDXKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857943
• PubChem SID: 164315003
• PubChem CID: 42948597

CALCULATED PROPERTIES

• Acid pKa: 15.733029
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.5089006
• LogD (pH = 7.4): -1.0392203
• Log P: 0.6968007
• Molar Refractivity: 73.1835 cm^3
• Polarizability: 28.593426 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 1.122

Product Information

• Purity: 95%