1-(6-amino-1,2,3,4-tetrahydroquinolin-1-yl)-2,2-dimethylpropan-1-one

• ChemBase ID: 56007
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: N1(C(=O)C(C)(C)C)c2c(cc(cc2)N)CCC1
• Canonical SMILES: Nc1ccc2c(c1)CCCN2C(=O)C(C)(C)C
• InChI: InChI=1S/C14H20N2O/c1-14(2,3)13(17)16-8-4-5-10-9-11(15)6-7-12(10)16/h6-7,9H,4-5,8,15H2,1-3H3
• InChIKey: JYMSOGPWHDGQPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-amino-1,2,3,4-tetrahydroquinolin-1-yl)-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-(6-amino-3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethylpropan-1-one
• Synonyms: 1-(2,2-Dimethylpropanoyl)-1,2,3,4-tetrahydroquinolin-6-amine

Database IDs

• MDL Number: MFCD09763858
• PubChem SID: 162060770
• PubChem CID: 17234021

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.518524
• LogD (pH = 7.4): 2.5299423
• Log P: 2.5300899
• Molar Refractivity: 70.3503 cm^3
• Polarizability: 26.666056 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false