2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-amine hydrochloride

• ChemBase ID: 255453
• Molecular Formular: C12H19ClN2
• Molecular Mass: 226.74566
• Monoisotopic Mass: 226.1236763
• SMILES: N1(Cc2c(CC1)cccc2)C(CN)C.Cl
• Canonical SMILES: NCC(N1CCc2c(C1)cccc2)C.Cl
• InChI: InChI=1S/C12H18N2.ClH/c1-10(8-13)14-7-6-11-4-2-3-5-12(11)9-14;/h2-5,10H,6-9,13H2,1H3;1H
• InChIKey: NNECPHKHNAPOCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-amine hydrochloride
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine hydrochloride
• Synonyms: 2-(3,4-dihydroisoquinolin-2(1H)-yl)propan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD09971583
• PubChem SID: 164311363
• PubChem CID: 42941138

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4777303
• LogD (pH = 7.4): -0.50279695
• Log P: 1.5741223
• Molar Refractivity: 60.2789 cm^3
• Polarizability: 23.67032 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.852

Product Information

• Purity: 95%