2-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]amino}propan-1-ol

• ChemBase ID: 552101
• Molecular Formular: C14H22N2O
• Molecular Mass: 234.33728
• Monoisotopic Mass: 234.17321333
• SMILES: N1(Cc2c(CC1)cccc2)CCNC(CO)C
• Canonical SMILES: OCC(NCCN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C14H22N2O/c1-12(11-17)15-7-9-16-8-6-13-4-2-3-5-14(13)10-16/h2-5,12,15,17H,6-11H2,1H3
• InChIKey: JJDSKTLVLFBHKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]amino}propan-1-ol
• IUPAC Traditional name: 2-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]amino}propan-1-ol
• Synonyms: 2-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]amino}propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.129324
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.408712
• LogD (pH = 7.4): -0.79395205
• Log P: 1.3166007
• Molar Refractivity: 71.3458 cm^3
• Polarizability: 27.94123 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.67
• LOG S: -1.32
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5