1-(7-amino-1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase ID: 118373
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(c2cc(N)ccc2CCC1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCCc2c1cc(N)cc2
• InChI: InChI=1S/C12H16N2O/c1-2-12(15)14-7-3-4-9-5-6-10(13)8-11(9)14/h5-6,8H,2-4,7,13H2,1H3
• InChIKey: FHXQZHXXDAXQKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-amino-1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC Traditional name: 1-(7-amino-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
• Synonyms: 1-propionyl-1,2,3,4-tetrahydroquinolin-7-amine

Database IDs

• MDL Number: MFCD10016585
• PubChem SID: 162090162
• PubChem CID: 28707153

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4196517
• LogD (pH = 7.4): 1.4309434
• Log P: 1.4310893
• Molar Refractivity: 61.2748 cm^3
• Polarizability: 22.980799 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.582

Product Information

• Purity: 95+%