5-methyl-2-(1,2,3,4-tetrahydroquinolin-1-yl)aniline

• ChemBase ID: 47707
• Molecular Formular: C16H18N2
• Molecular Mass: 238.32752
• Monoisotopic Mass: 238.14699859
• SMILES: N1(c2c(cc(cc2)C)N)c2c(CCC1)cccc2
• Canonical SMILES: Cc1ccc(c(c1)N)N1CCCc2c1cccc2
• InChI: InChI=1S/C16H18N2/c1-12-8-9-16(14(17)11-12)18-10-4-6-13-5-2-3-7-15(13)18/h2-3,5,7-9,11H,4,6,10,17H2,1H3
• InChIKey: ZAGFFRSPYLXDAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(1,2,3,4-tetrahydroquinolin-1-yl)aniline
• IUPAC Traditional name: 2-(3,4-dihydro-2H-quinolin-1-yl)-5-methylaniline
• Synonyms: 2-[3,4-Dihydro-1(2H)-quinolinyl]-5-methylaniline

Database IDs

• MDL Number: MFCD11547641
• PubChem SID: 162052470
• PubChem CID: 21297677

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7993178
• LogD (pH = 7.4): 3.805718
• Log P: 3.8058002
• Molar Refractivity: 77.0931 cm^3
• Polarizability: 28.7261 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false