3-chloro-4-(1,2,3,4-tetrahydroquinolin-1-yl)aniline

• ChemBase ID: 47757
• Molecular Formular: C15H15ClN2
• Molecular Mass: 258.746
• Monoisotopic Mass: 258.09237617
• SMILES: N1(c2c(cc(cc2)N)Cl)c2c(CCC1)cccc2
• Canonical SMILES: Nc1ccc(c(c1)Cl)N1CCCc2c1cccc2
• InChI: InChI=1S/C15H15ClN2/c16-13-10-12(17)7-8-15(13)18-9-3-5-11-4-1-2-6-14(11)18/h1-2,4,6-8,10H,3,5,9,17H2
• InChIKey: PJPXKUPFCQTEMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(1,2,3,4-tetrahydroquinolin-1-yl)aniline
• IUPAC Traditional name: 3-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)aniline
• Synonyms: 3-Chloro-4-[3,4-dihydro-1(2H)-quinolinyl]aniline

Database IDs

• MDL Number: MFCD08699354
• PubChem SID: 162052520
• PubChem CID: 19626955

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8470528
• LogD (pH = 7.4): 3.8957653
• Log P: 3.8964236
• Molar Refractivity: 76.8567 cm^3
• Polarizability: 28.78705 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