1-(7-amino-1,2,3,4-tetrahydroquinolin-1-yl)-2-methylpropan-1-one

• ChemBase ID: 118364
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N1(C(=O)C(C)C)c2cc(N)ccc2CCC1
• Canonical SMILES: Nc1ccc2c(c1)N(CCC2)C(=O)C(C)C
• InChI: InChI=1S/C13H18N2O/c1-9(2)13(16)15-7-3-4-10-5-6-11(14)8-12(10)15/h5-6,8-9H,3-4,7,14H2,1-2H3
• InChIKey: QEWJDPSYOVEFKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-amino-1,2,3,4-tetrahydroquinolin-1-yl)-2-methylpropan-1-one
• IUPAC Traditional name: 1-(7-amino-3,4-dihydro-2H-quinolin-1-yl)-2-methylpropan-1-one
• Synonyms: 1-isobutyryl-1,2,3,4-tetrahydroquinolin-7-amine

Database IDs

• MDL Number: MFCD10016587
• PubChem SID: 162103150
• PubChem CID: 28707155

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9622108
• LogD (pH = 7.4): 1.9739242
• Log P: 1.9740756
• Molar Refractivity: 65.8493 cm^3
• Polarizability: 24.823723 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.952

Product Information

• Purity: 95+%