1-[2-(dimethylamino)ethyl]-1-methylguanidine hydrochloride

• ChemBase ID: 62468
• Molecular Formular: C6H17ClN4
• Molecular Mass: 180.67898
• Monoisotopic Mass: 180.11417424
• SMILES: C(=N)(N(CCN(C)C)C)N.Cl
• Canonical SMILES: CN(C(=N)N)CCN(C)C.Cl
• InChI: InChI=1S/C6H16N4.ClH/c1-9(2)4-5-10(3)6(7)8;/h4-5H2,1-3H3,(H3,7,8);1H
• InChIKey: RYVDEEMKRMZZIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-1-methylguanidine hydrochloride
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-1-methylguanidine hydrochloride
• Synonyms: N-(2-Dimethylamino-ethyl)-N-methyl-guanidine hydrochloride

Database IDs

• MDL Number: MFCD21605986
• PubChem SID: 162028207
• PubChem CID: 71298731

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.0896444
• LogD (pH = 7.4): -3.4499648
• Log P: -0.678609
• Molar Refractivity: 53.9472 cm^3
• Polarizability: 16.306374 Å^3
• Polar Surface Area: 56.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false