2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-amine

• ChemBase ID: 34357
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: N1(Cc2c(CC1)cccc2)CCN
• Canonical SMILES: NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C11H16N2/c12-6-8-13-7-5-10-3-1-2-4-11(10)9-13/h1-4H,5-9,12H2
• InChIKey: JTEJMGHPAYJBTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
• Synonyms: 2-(3,4-Dihydroisoquinolin-2(1H)-yl)ethanamine

Database IDs

• CAS Number: 53356-51-7
• MDL Number: MFCD01717314
• PubChem SID: 160997664
• PubChem CID: 40742

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0886147
• LogD (pH = 7.4): -0.96872616
• Log P: 1.1575472
• Molar Refractivity: 55.8601 cm^3
• Polarizability: 21.823381 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.543

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%