[2-(1,2,3,4-tetrahydroquinolin-1-yl)phenyl]methanamine

• ChemBase ID: 49117
• Molecular Formular: C16H18N2
• Molecular Mass: 238.32752
• Monoisotopic Mass: 238.14699859
• SMILES: N1(c2c(CN)cccc2)c2c(CCC1)cccc2
• Canonical SMILES: NCc1ccccc1N1CCCc2c1cccc2
• InChI: InChI=1S/C16H18N2/c17-12-14-7-2-4-10-16(14)18-11-5-8-13-6-1-3-9-15(13)18/h1-4,6-7,9-10H,5,8,11-12,17H2
• InChIKey: JHPDJFSKZLCZMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1,2,3,4-tetrahydroquinolin-1-yl)phenyl]methanamine
• IUPAC Traditional name: [2-(3,4-dihydro-2H-quinolin-1-yl)phenyl]methanamine
• Synonyms: {2-[3,4-Dihydro-1(2H)-quinolinyl]-phenyl}methanamine

Database IDs

• MDL Number: MFCD08699755
• PubChem SID: 162053880
• PubChem CID: 19627371

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3908692
• LogD (pH = 7.4): 1.8109128
• Log P: 3.2470732
• Molar Refractivity: 75.8249 cm^3
• Polarizability: 29.207123 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false