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

• ChemBase ID: 35653
• Molecular Formular: C21H37N3
• Molecular Mass: 331.53858
• Monoisotopic Mass: 331.2987482
• SMILES: c12N(CCCc1cc(cc2)CNCCCN(CC)CC)CCCC
• Canonical SMILES: CCCCN1CCCc2c1ccc(c2)CNCCCN(CC)CC
• InChI: InChI=1S/C21H37N3/c1-4-7-15-24-16-8-10-20-17-19(11-12-21(20)24)18-22-13-9-14-23(5-2)6-3/h11-12,17,22H,4-10,13-16,18H2,1-3H3
• InChIKey: YWPRAKNWNJNTJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027323
• PubChem SID: 160998960
• PubChem CID: 25219739

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6503758
• LogD (pH = 7.4): 0.7332171
• Log P: 4.240215
• Molar Refractivity: 107.9005 cm^3
• Polarizability: 41.404293 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false