1-cyclopropanecarbonyl-1,2,3,4-tetrahydroquinolin-6-amine

• ChemBase ID: 118742
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: N1(C(=O)C2CC2)c2c(cc(cc2)N)CCC1
• Canonical SMILES: Nc1ccc2c(c1)CCCN2C(=O)C1CC1
• InChI: InChI=1S/C13H16N2O/c14-11-5-6-12-10(8-11)2-1-7-15(12)13(16)9-3-4-9/h5-6,8-9H,1-4,7,14H2
• InChIKey: IFPFNXVWUVKXJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonyl-1,2,3,4-tetrahydroquinolin-6-amine
• IUPAC Traditional name: 1-cyclopropanecarbonyl-3,4-dihydro-2H-quinolin-6-amine
• Synonyms: 1-(cyclopropylcarbonyl)-1,2,3,4-tetrahydroquinolin-6-amine

Database IDs

• MDL Number: MFCD09057596
• PubChem SID: 162102576
• PubChem CID: 16642527

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5001644
• LogD (pH = 7.4): 1.5102199
• Log P: 1.5103498
• Molar Refractivity: 64.0471 cm^3
• Polarizability: 24.092196 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.458

Product Information

• Purity: 95+%