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

• ChemBase ID: 12858
• Molecular Formular: C16H24N2O4
• Molecular Mass: 308.37276
• Monoisotopic Mass: 308.17360726
• SMILES: O=C(O)C(=O)O.N(Cc1cc2CCCN(c2cc1)CCC)C
• Canonical SMILES: OC(=O)C(=O)O.CCCN1CCCc2c1ccc(c2)CNC
• InChI: InChI=1S/C14H22N2.C2H2O4/c1-3-8-16-9-4-5-13-10-12(11-15-2)6-7-14(13)16;3-1(4)2(5)6/h6-7,10,15H,3-5,8-9,11H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: PRGYLHUCLMMQHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]amine; oxalic acid
• IUPAC Traditional name: methyl[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]amine; oxalic acid
• Synonyms: N-methyl-1-(1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanamine oxalate; Methyl-(1-propyl-1,2,3,4-tetrahydro-quinolin-6-yl-methyl)-amine oxalate

Database IDs

• MDL Number: MFCD07021292
• PubChem SID: 160976165
• PubChem CID: 45074814

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.34288862
• LogD (pH = 7.4): 0.6324308
• Log P: 3.003426
• Molar Refractivity: 70.9178 cm^3
• Polarizability: 26.958645 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: (COOH)2