(butan-2-yl)[(1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]amine

• ChemBase ID: 35660
• Molecular Formular: C17H28N2
• Molecular Mass: 260.41762
• Monoisotopic Mass: 260.22524891
• SMILES: c12N(CCCc1cc(cc2)CNC(CC)C)CCC
• Canonical SMILES: CCCN1CCCc2c1ccc(c2)CNC(CC)C
• InChI: InChI=1S/C17H28N2/c1-4-10-19-11-6-7-16-12-15(8-9-17(16)19)13-18-14(3)5-2/h8-9,12,14,18H,4-7,10-11,13H2,1-3H3
• InChIKey: ICRROYQRGSIMKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)[(1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]amine
• IUPAC Traditional name: [(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl](sec-butyl)amine
• Synonyms: N-(sec-Butyl)-N-[(1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]amine

Database IDs

• MDL Number: MFCD12027328
• PubChem SID: 160998967
• PubChem CID: 25219744

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9326811
• LogD (pH = 7.4): 1.6789203
• Log P: 4.299331
• Molar Refractivity: 84.6092 cm^3
• Polarizability: 32.498917 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false