4-(propan-2-yloxy)benzene-1-carboximidamide hydrochloride

• ChemBase ID: 281295
• Molecular Formular: C10H15ClN2O
• Molecular Mass: 214.6919
• Monoisotopic Mass: 214.08729079
• SMILES: C(=N)(c1ccc(OC(C)C)cc1)N.Cl
• Canonical SMILES: CC(Oc1ccc(cc1)C(=N)N)C.Cl
• InChI: InChI=1S/C10H14N2O.ClH/c1-7(2)13-9-5-3-8(4-6-9)10(11)12;/h3-7H,1-2H3,(H3,11,12);1H
• InChIKey: MNTBPUJZYKDEEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yloxy)benzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 4-isopropoxybenzenecarboximidamide hydrochloride
• Synonyms: 4-(propan-2-yloxy)benzene-1-carboximidamide hydrochloride

Database IDs

• MDL Number: MFCD14237244
• PubChem SID: 180666826
• PubChem CID: 14400648

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9059789
• LogD (pH = 7.4): -0.90177363
• Log P: 1.509426
• Molar Refractivity: 63.3611 cm^3
• Polarizability: 20.218946 Å^3
• Polar Surface Area: 59.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.546

Product Information

• Purity: 95%