3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)aniline hydrochloride

• ChemBase ID: 123594
• Molecular Formular: C16H17ClN2O
• Molecular Mass: 288.77198
• Monoisotopic Mass: 288.10294085
• SMILES: N1(C(=O)c2cc(N)ccc2)Cc2c(CC1)cccc2.Cl
• Canonical SMILES: Nc1cccc(c1)C(=O)N1CCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C16H16N2O.ClH/c17-15-7-3-6-13(10-15)16(19)18-9-8-12-4-1-2-5-14(12)11-18;/h1-7,10H,8-9,11,17H2;1H
• InChIKey: QVUKROTZJIEAGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)aniline hydrochloride
• IUPAC Traditional name: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)aniline hydrochloride
• Synonyms: (3-aminophenyl)(3,4-dihydroisoquinolin-2(1H)-yl)methanone hydrochloride

Database IDs

• PubChem SID: 162217947
• PubChem CID: 50851049

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2043562
• LogD (pH = 7.4): 2.2066448
• Log P: 2.2066739
• Molar Refractivity: 77.5524 cm^3
• Polarizability: 28.691677 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl