4-{[3-(methylamino)propyl]amino}-2H-chromen-2-one hydrochloride

• ChemBase ID: 220375
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: c1c(c2c(oc1=O)cccc2)NCCCNC.Cl
• Canonical SMILES: CNCCCNc1cc(=O)oc2c1cccc2.Cl
• InChI: InChI=1S/C13H16N2O2.ClH/c1-14-7-4-8-15-11-9-13(16)17-12-6-3-2-5-10(11)12;/h2-3,5-6,9,14-15H,4,7-8H2,1H3;1H
• InChIKey: NTSHSKWUFOZJFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(methylamino)propyl]amino}-2H-chromen-2-one hydrochloride
• IUPAC Traditional name: 4-{[3-(methylamino)propyl]amino}chromen-2-one hydrochloride

Database IDs

• PubChem SID: 164276285
• PubChem CID: 52994257

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7132072
• LogD (pH = 7.4): -2.3259363
• Log P: 0.5207685
• Molar Refractivity: 67.4628 cm^3
• Polarizability: 25.722408 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds