[1-(propan-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]methanamine; oxalic acid

• ChemBase ID: 14822
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: c12c(cc(cc2)CN)CCCN1C(C)C.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.NCc1ccc2c(c1)CCCN2C(C)C
• InChI: InChI=1S/C13H20N2.C2H2O4/c1-10(2)15-7-3-4-12-8-11(9-14)5-6-13(12)15;3-1(4)2(5)6/h5-6,8,10H,3-4,7,9,14H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: RZMCTLRWEZRZBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(propan-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]methanamine; oxalic acid
• IUPAC Traditional name: (1-isopropyl-3,4-dihydro-2H-quinolin-6-yl)methanamine; oxalic acid
• Synonyms: C-(1-Isopropyl-1,2,3,4-tetrahydro-quinolin-6-yl)-methylamine oxalate

Database IDs

• MDL Number: MFCD06800894
• PubChem SID: 160978129
• PubChem CID: 45074897

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.66755
• LogD (pH = 7.4): 0.2737666
• Log P: 2.4648983
• Molar Refractivity: 66.038 cm^3
• Polarizability: 25.111868 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false