1-(4-methoxybenzoyl)-1,2,3,4-tetrahydroquinolin-7-amine

• ChemBase ID: 118343
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: N1(C(=O)c2ccc(cc2)OC)c2cc(N)ccc2CCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCCc2c1cc(N)cc2
• InChI: InChI=1S/C17H18N2O2/c1-21-15-8-5-13(6-9-15)17(20)19-10-2-3-12-4-7-14(18)11-16(12)19/h4-9,11H,2-3,10,18H2,1H3
• InChIKey: ZWZJHUVUMNHCHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxybenzoyl)-1,2,3,4-tetrahydroquinolin-7-amine
• IUPAC Traditional name: 1-(4-methoxybenzoyl)-3,4-dihydro-2H-quinolin-7-amine
• Synonyms: 1-(4-methoxybenzoyl)-1,2,3,4-tetrahydroquinolin-7-amine

Database IDs

• MDL Number: MFCD10016602
• PubChem SID: 162098611
• PubChem CID: 28707171

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4200313
• LogD (pH = 7.4): 2.4269674
• Log P: 2.4270566
• Molar Refractivity: 83.7816 cm^3
• Polarizability: 31.385078 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.725

Product Information

• Purity: 95+%