2-(adamantan-1-yl)-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 55714
• Molecular Formular: C19H26ClN
• Molecular Mass: 303.86944
• Monoisotopic Mass: 303.17537752
• SMILES: C1C2CC3CC1(CC(C2)C3)N1Cc2c(CC1)cccc2.Cl
• Canonical SMILES: c1ccc2c(c1)CN(CC2)C12CC3CC(C2)CC(C1)C3.Cl
• InChI: InChI=1S/C19H25N.ClH/c1-2-4-18-13-20(6-5-17(18)3-1)19-10-14-7-15(11-19)9-16(8-14)12-19;/h1-4,14-16H,5-13H2;1H
• InChIKey: AVOCGXLEHNJGDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 2-(adamantan-1-yl)-3,4-dihydro-1H-isoquinoline hydrochloride
• Synonyms: 2-(1-Adamantyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• MDL Number: MFCD19103300
• PubChem SID: 162060477
• PubChem CID: 56773717

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4248837
• LogD (pH = 7.4): 3.1989188
• Log P: 4.0459375
• Molar Refractivity: 83.5271 cm^3
• Polarizability: 32.85358 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false