(1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanamine; oxalic acid

• ChemBase ID: 30166
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: c12N(CCCc1cc(cc2)CN)CCC.O=C(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CCCN1CCCc2c1ccc(c2)CN
• InChI: InChI=1S/C13H20N2.C2H2O4/c1-2-7-15-8-3-4-12-9-11(10-14)5-6-13(12)15;3-1(4)2(5)6/h5-6,9H,2-4,7-8,10,14H2,1H3;(H,3,4)(H,5,6)
• InChIKey: QDBRBZWCXUODAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506419
• PubChem SID: 160993473
• PubChem CID: 651422

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.60844827
• LogD (pH = 7.4): 0.37803468
• Log P: 2.5708456
• Molar Refractivity: 66.1432 cm^3
• Polarizability: 25.111998 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false