2-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 144349
• Molecular Formular: C11H18Cl2N2
• Molecular Mass: 249.18002
• Monoisotopic Mass: 248.08470395
• SMILES: c1ccc2c(c1)CCCN2CCN.Cl.Cl
• Canonical SMILES: NCCN1CCCc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C11H16N2.2ClH/c12-7-9-13-8-3-5-10-4-1-2-6-11(10)13;;/h1-2,4,6H,3,5,7-9,12H2;2*1H
• InChIKey: VMBNDGUIDQJVTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(3,4-dihydro-2H-quinolin-1-yl)ethanamine dihydrochloride
• Synonyms: 2-(3,4-Dihydroquinolin-1(2H)-yl)ethanamine dihydrochloride; 2-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD06796265
• PubChem SID: 162238564
• PubChem CID: 45595793

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2299265
• LogD (pH = 7.4): -0.38171026
• Log P: 1.7687631
• Molar Refractivity: 56.347 cm^3
• Polarizability: 21.423769 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.225

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H18Cl2N2

DETAILS

Sigma Aldrich - CBR00962

Analysis Note
may contain up to 0.5 eq water
Other Notes
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Legal Information
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