tert-butyl N-(3-amino-5,6,7,8-tetrahydroquinolin-6-yl)carbamate

• ChemBase ID: 247579
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: C(=O)(NC1Cc2c(ncc(c2)N)CC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCc2c(C1)cc(cn2)N
• InChI: InChI=1S/C14H21N3O2/c1-14(2,3)19-13(18)17-11-4-5-12-9(7-11)6-10(15)8-16-12/h6,8,11H,4-5,7,15H2,1-3H3,(H,17,18)
• InChIKey: PGDUXCCWWVPKSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-amino-5,6,7,8-tetrahydroquinolin-6-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-amino-5,6,7,8-tetrahydroquinolin-6-yl)carbamate
• Synonyms: tert-butyl N-(3-amino-5,6,7,8-tetrahydroquinolin-6-yl)carbamate

Database IDs

• PubChem SID: 164303489
• PubChem CID: 71758256

CALCULATED PROPERTIES

• Acid pKa: 14.737898
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.134734
• LogD (pH = 7.4): 1.2496154
• Log P: 1.2513146
• Molar Refractivity: 73.8599 cm^3
• Polarizability: 28.3195 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.796

Product Information

• Purity: 95%