3,3-dimethyl-1-[2-(methylamino)ethyl]urea hydrochloride

• ChemBase ID: 242482
• Molecular Formular: C6H16ClN3O
• Molecular Mass: 181.66374
• Monoisotopic Mass: 181.09818983
• SMILES: C(=O)(N(C)C)NCCNC.Cl
• Canonical SMILES: CNCCNC(=O)N(C)C.Cl
• InChI: InChI=1S/C6H15N3O.ClH/c1-7-4-5-8-6(10)9(2)3;/h7H,4-5H2,1-3H3,(H,8,10);1H
• InChIKey: CKANUJBXFSRIKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-[2-(methylamino)ethyl]urea hydrochloride
• IUPAC Traditional name: 3,3-dimethyl-1-[2-(methylamino)ethyl]urea hydrochloride
• Synonyms: 3,3-dimethyl-1-[2-(methylamino)ethyl]urea hydrochloride

Database IDs

• MDL Number: MFCD22566052
• PubChem SID: 164298392
• PubChem CID: 71757026

CALCULATED PROPERTIES

• Acid pKa: 15.861826
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.24
• LogD (pH = 7.4): -3.2012415
• Log P: -1.0572091
• Molar Refractivity: 40.5571 cm^3
• Polarizability: 15.66273 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.657

Product Information

• Purity: 95%