8-bromo-1-methyl-1H,2H,3H,4H,5H-azepino[2,3-b]quinolin-6-amine

• ChemBase ID: 183902
• Molecular Formular: C14H16BrN3
• Molecular Mass: 306.20094
• Monoisotopic Mass: 305.05275953
• SMILES: c12c(c(c3c(n1)ccc(c3)Br)N)CCCCN2C
• Canonical SMILES: Brc1ccc2c(c1)c(N)c1c(n2)N(C)CCCC1
• InChI: InChI=1S/C14H16BrN3/c1-18-7-3-2-4-10-13(16)11-8-9(15)5-6-12(11)17-14(10)18/h5-6,8H,2-4,7H2,1H3,(H2,16,17)
• InChIKey: ULSVGSPJCPZLEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-1-methyl-1H,2H,3H,4H,5H-azepino[2,3-b]quinolin-6-amine
• IUPAC Traditional name: 8-bromo-1-methyl-2H,3H,4H,5H-azepino[2,3-b]quinolin-6-amine

Database IDs

• PubChem SID: 164239812
• PubChem CID: 809987

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8724675
• LogD (pH = 7.4): 2.463547
• Log P: 3.7022543
• Molar Refractivity: 79.5562 cm^3
• Polarizability: 30.28137 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds