1,2,3,4-tetrahydroisoquinolin-1-ylmethanamine dihydrochloride

• ChemBase ID: 76708
• Molecular Formular: C10H16Cl2N2
• Molecular Mass: 235.15344
• Monoisotopic Mass: 234.06905388
• SMILES: N1C(c2c(cccc2)CC1)CN.Cl.Cl
• Canonical SMILES: NCC1NCCc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C10H14N2.2ClH/c11-7-10-9-4-2-1-3-8(9)5-6-12-10;;/h1-4,10,12H,5-7,11H2;2*1H
• InChIKey: IYQJSFFKBVSPBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroisoquinolin-1-ylmethanamine dihydrochloride
• IUPAC Traditional name: 1,2,3,4-tetrahydroisoquinolin-1-ylmethanamine dihydrochloride
• Synonyms: 1-(1,2,3,4-Tetrahydroisoquinolin-1-yl)methylamine dihydrochloride; 1-(Aminomethyl)-1,2,3,4-tetrahydroisoquinoline dihydrochloride

Database IDs

• MDL Number: MFCD00227022
• PubChem SID: 162041612
• PubChem CID: 2851643

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2925873
• LogD (pH = 7.4): -1.0780697
• Log P: 0.8342664
• Molar Refractivity: 50.2356 cm^3
• Polarizability: 19.97585 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant