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

• ChemBase ID: 47705
• Molecular Formular: C16H18N2
• Molecular Mass: 238.32752
• Monoisotopic Mass: 238.14699859
• SMILES: N1(c2c(cc(cc2)C)N)Cc2c(CC1)cccc2
• Canonical SMILES: Cc1ccc(c(c1)N)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H18N2/c1-12-6-7-16(15(17)10-12)18-9-8-13-4-2-3-5-14(13)11-18/h2-7,10H,8-9,11,17H2,1H3
• InChIKey: WBICXUATTOMEII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11547642
• PubChem SID: 162052468
• PubChem CID: 43349388

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4997969
• LogD (pH = 7.4): 3.529751
• Log P: 3.5301468
• Molar Refractivity: 78.1504 cm^3
• Polarizability: 28.72578 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