1-methyl-1-[2-(methylamino)ethyl]urea hydrochloride

• ChemBase ID: 242558
• Molecular Formular: C5H14ClN3O
• Molecular Mass: 167.63716
• Monoisotopic Mass: 167.08253976
• SMILES: C(=O)(N(CCNC)C)N.Cl
• Canonical SMILES: CN(C(=O)N)CCNC.Cl
• InChI: InChI=1S/C5H13N3O.ClH/c1-7-3-4-8(2)5(6)9;/h7H,3-4H2,1-2H3,(H2,6,9);1H
• InChIKey: FYXZKOSXRWRWMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1-[2-(methylamino)ethyl]urea hydrochloride
• IUPAC Traditional name: 1-methyl-1-[2-(methylamino)ethyl]urea hydrochloride
• Synonyms: 1-methyl-1-[2-(methylamino)ethyl]urea hydrochloride

Database IDs

• MDL Number: MFCD22741192
• PubChem SID: 164298468
• PubChem CID: 71757043

CALCULATED PROPERTIES

• Acid pKa: 16.396112
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.4614677
• LogD (pH = 7.4): -3.4093308
• Log P: -1.2808851
• Molar Refractivity: 35.6604 cm^3
• Polarizability: 13.828541 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.611

Product Information

• Purity: 95%