N-methyl-N-(oxan-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide hydrochloride

• ChemBase ID: 243136
• Molecular Formular: C16H23ClN2O2
• Molecular Mass: 310.81902
• Monoisotopic Mass: 310.14480567
• SMILES: C(=O)(C1NCc2c(C1)cccc2)N(C1CCOCC1)C.Cl
• Canonical SMILES: O=C(N(C1CCOCC1)C)C1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C16H22N2O2.ClH/c1-18(14-6-8-20-9-7-14)16(19)15-10-12-4-2-3-5-13(12)11-17-15;/h2-5,14-15,17H,6-11H2,1H3;1H
• InChIKey: VXYVIIFIWFLFHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(oxan-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide hydrochloride
• IUPAC Traditional name: N-methyl-N-(oxan-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide hydrochloride
• Synonyms: N-methyl-N-(oxan-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD22578601
• PubChem SID: 164299046
• PubChem CID: 71757178

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4816378
• LogD (pH = 7.4): 0.243333
• Log P: 0.86301833
• Molar Refractivity: 78.5366 cm^3
• Polarizability: 30.706408 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.539

Product Information

• Purity: 95%