1-N-[2-(morpholin-4-yl)ethyl]benzene-1,2-diamine hydrochloride

• ChemBase ID: 262262
• Molecular Formular: C12H20ClN3O
• Molecular Mass: 257.7597
• Monoisotopic Mass: 257.12948996
• SMILES: N1(CCNc2c(N)cccc2)CCOCC1.Cl
• Canonical SMILES: Nc1ccccc1NCCN1CCOCC1.Cl
• InChI: InChI=1S/C12H19N3O.ClH/c13-11-3-1-2-4-12(11)14-5-6-15-7-9-16-10-8-15;/h1-4,14H,5-10,13H2;1H
• InChIKey: PNKSGAQSSJDMKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-[2-(morpholin-4-yl)ethyl]benzene-1,2-diamine hydrochloride
• IUPAC Traditional name: 1-N-[2-(morpholin-4-yl)ethyl]benzene-1,2-diamine hydrochloride
• Synonyms: 1-N-[2-(morpholin-4-yl)ethyl]benzene-1,2-diamine hydrochloride

Database IDs

• MDL Number: MFCD12913110
• PubChem SID: 164318172
• PubChem CID: 45792011

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.92309225
• LogD (pH = 7.4): 0.3163241
• Log P: 0.41724205
• Molar Refractivity: 68.0458 cm^3
• Polarizability: 25.148705 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.63

Product Information

• Purity: 95%