3-(aminomethyl)-1,2,3,4-tetrahydroquinolin-4-ol

• ChemBase ID: 274125
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: c12C(C(CNc1cccc2)CN)O
• Canonical SMILES: NCC1CNc2c(C1O)cccc2
• InChI: InChI=1S/C10H14N2O/c11-5-7-6-12-9-4-2-1-3-8(9)10(7)13/h1-4,7,10,12-13H,5-6,11H2
• InChIKey: QJXPXNZHNRFPCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-1,2,3,4-tetrahydroquinolin-4-ol
• IUPAC Traditional name: 3-(aminomethyl)-1,2,3,4-tetrahydroquinolin-4-ol
• Synonyms: 3-(aminomethyl)-1,2,3,4-tetrahydroquinolin-4-ol

Database IDs

• MDL Number: MFCD18838735
• PubChem SID: 164330035
• PubChem CID: 54593033

CALCULATED PROPERTIES

• Acid pKa: 14.113184
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.1428888
• LogD (pH = 7.4): -2.0460715
• Log P: -0.17628166
• Molar Refractivity: 53.2761 cm^3
• Polarizability: 20.24591 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.244

Product Information

• Purity: 95%