1-methyl-1-(propan-2-yl)guanidine hydrochloride

• ChemBase ID: 269423
• Molecular Formular: C5H14ClN3
• Molecular Mass: 151.63776
• Monoisotopic Mass: 151.08762514
• SMILES: C(=N)(N(C(C)C)C)N.Cl
• Canonical SMILES: CC(N(C(=N)N)C)C.Cl
• InChI: InChI=1S/C5H13N3.ClH/c1-4(2)8(3)5(6)7;/h4H,1-3H3,(H3,6,7);1H
• InChIKey: MUULJRRUAOHQNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1-(propan-2-yl)guanidine hydrochloride
• IUPAC Traditional name: 1-isopropyl-1-methylguanidine hydrochloride
• Synonyms: 1-methyl-1-(propan-2-yl)guanidine hydrochloride

Database IDs

• MDL Number: MFCD17167134
• PubChem SID: 164325333
• PubChem CID: 50988086

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3393257
• LogD (pH = 7.4): -2.3390052
• Log P: 0.07612943
• Molar Refractivity: 45.0955 cm^3
• Polarizability: 12.938409 Å^3
• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.2

Product Information

• Purity: 95%