6-amino-1-butyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 118411
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N1(c2c(cc(cc2)N)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CCc2c1ccc(c2)N
• InChI: InChI=1S/C13H18N2O/c1-2-3-8-15-12-6-5-11(14)9-10(12)4-7-13(15)16/h5-6,9H,2-4,7-8,14H2,1H3
• InChIKey: FGNRIFONNUAXBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-butyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-amino-1-butyl-3,4-dihydroquinolin-2-one
• Synonyms: 6-amino-1-butyl-3,4-dihydroquinolin-2(1H)-one

Database IDs

• MDL Number: MFCD11987153
• PubChem SID: 162090240
• PubChem CID: 43446540

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.864309
• LogD (pH = 7.4): 1.8755132
• Log P: 1.875658
• Molar Refractivity: 65.8758 cm^3
• Polarizability: 24.82259 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.024

Product Information

• Purity: 95+%