(1-methoxypropan-2-yl)(naphthalen-1-ylmethyl)amine; oxalic acid

• ChemBase ID: 14086
• Molecular Formular: C17H21NO5
• Molecular Mass: 319.35234
• Monoisotopic Mass: 319.14197278
• SMILES: c1ccc2c(c1)c(ccc2)CNC(COC)C.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.COCC(NCc1cccc2c1cccc2)C
• InChI: InChI=1S/C15H19NO.C2H2O4/c1-12(11-17-2)16-10-14-8-5-7-13-6-3-4-9-15(13)14;3-1(4)2(5)6/h3-9,12,16H,10-11H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: NKIIDLKFSBRNSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methoxypropan-2-yl)(naphthalen-1-ylmethyl)amine; oxalic acid
• IUPAC Traditional name: (1-methoxypropan-2-yl)(naphthalen-1-ylmethyl)amine; oxalic acid
• Synonyms: (2-Methoxy-1-methyl-ethyl)-naphthalen-1-ylmethyl-amine oxalate

Database IDs

• MDL Number: MFCD02622931
• PubChem SID: 160977393
• PubChem CID: 16192668

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.27590007
• LogD (pH = 7.4): 0.8512413
• Log P: 2.890671
• Molar Refractivity: 71.2185 cm^3
• Polarizability: 29.376406 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false