3-methyl-1-[3-(methylamino)propyl]-1,2-dihydroquinoxalin-2-one hydrochloride

• ChemBase ID: 249261
• Molecular Formular: C13H18ClN3O
• Molecular Mass: 267.75452
• Monoisotopic Mass: 267.11383989
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CCCNC.Cl
• Canonical SMILES: CNCCCn1c(=O)c(C)nc2c1cccc2.Cl
• InChI: InChI=1S/C13H17N3O.ClH/c1-10-13(17)16(9-5-8-14-2)12-7-4-3-6-11(12)15-10;/h3-4,6-7,14H,5,8-9H2,1-2H3;1H
• InChIKey: NAYXDJCJXOUMJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[3-(methylamino)propyl]-1,2-dihydroquinoxalin-2-one hydrochloride
• IUPAC Traditional name: 3-methyl-1-[3-(methylamino)propyl]quinoxalin-2-one hydrochloride
• Synonyms: 3-methyl-1-[3-(methylamino)propyl]-1,2-dihydroquinoxalin-2-one hydrochloride

Database IDs

• PubChem SID: 164305171
• PubChem CID: 71758700

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4407392
• LogD (pH = 7.4): -1.927359
• Log P: 0.7885777
• Molar Refractivity: 69.6603 cm^3
• Polarizability: 25.917753 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.144

Product Information

• Purity: 95%