3-(propan-2-yloxy)propanimidamide hydrochloride

• ChemBase ID: 242375
• Molecular Formular: C6H15ClN2O
• Molecular Mass: 166.6491
• Monoisotopic Mass: 166.08729079
• SMILES: C(=N)(CCOC(C)C)N.Cl
• Canonical SMILES: CC(OCCC(=N)N)C.Cl
• InChI: InChI=1S/C6H14N2O.ClH/c1-5(2)9-4-3-6(7)8;/h5H,3-4H2,1-2H3,(H3,7,8);1H
• InChIKey: KVKKBYINSYCZQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yloxy)propanimidamide hydrochloride
• IUPAC Traditional name: 3-isopropoxypropanimidamide hydrochloride
• Synonyms: 3-(propan-2-yloxy)propanimidamide hydrochloride

Database IDs

• MDL Number: MFCD22566039
• PubChem SID: 164298285
• PubChem CID: 71757002

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.539627
• LogD (pH = 7.4): -2.5382493
• Log P: -0.12418597
• Molar Refractivity: 47.3802 cm^3
• Polarizability: 14.339798 Å^3
• Polar Surface Area: 59.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.249

Product Information

• Purity: 95%