2-benzoyl-1,2,3,4-tetrahydroisoquinolin-7-amine

• ChemBase ID: 118421
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: N1(C(=O)c2ccccc2)Cc2c(CC1)ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)CN(CC2)C(=O)c1ccccc1
• InChI: InChI=1S/C16H16N2O/c17-15-7-6-12-8-9-18(11-14(12)10-15)16(19)13-4-2-1-3-5-13/h1-7,10H,8-9,11,17H2
• InChIKey: CQTBTRDYNDQWRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-1,2,3,4-tetrahydroisoquinolin-7-amine
• IUPAC Traditional name: 2-benzoyl-3,4-dihydro-1H-isoquinolin-7-amine
• Synonyms: 2-benzoyl-1,2,3,4-tetrahydroisoquinolin-7-amine

Database IDs

• MDL Number: MFCD10016680
• PubChem SID: 162098666
• PubChem CID: 28707219

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1904473
• LogD (pH = 7.4): 2.2064657
• Log P: 2.2066739
• Molar Refractivity: 77.5524 cm^3
• Polarizability: 28.691435 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.461

Product Information

• Purity: 95+%