tert-butyl 2-(aminomethyl)-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase ID: 800889
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: c1cc2c(cc1)CCC(N2C(=O)OC(C)(C)C)CN
• Canonical SMILES: NCC1CCc2c(N1C(=O)OC(C)(C)C)cccc2
• InChI: InChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-12(10-16)9-8-11-6-4-5-7-13(11)17/h4-7,12H,8-10,16H2,1-3H3
• InChIKey: KWPOCVIPRLCCHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(aminomethyl)-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(aminomethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• Synonyms: 2-Aminomethyl-3,4-dihydro-2H-quinoline-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 811842-15-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43589157
• LogD (pH = 7.4): 0.79619354
• Log P: 2.4955134
• Molar Refractivity: 74.9967 cm^3
• Polarizability: 29.582006 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%