2-(1H-imidazol-1-yl)-1-phenylethan-1-amine hydrate dihydrochloride

• ChemBase ID: 144303
• Molecular Formular: C11H17Cl2N3O
• Molecular Mass: 278.17818
• Monoisotopic Mass: 277.07486754
• SMILES: c1ccc(cc1)C(Cn1ccnc1)N.O.Cl.Cl
• Canonical SMILES: NC(c1ccccc1)Cn1cncc1.O.Cl.Cl
• InChI: InChI=1S/C11H13N3.2ClH.H2O/c12-11(8-14-7-6-13-9-14)10-4-2-1-3-5-10;;;/h1-7,9,11H,8,12H2;2*1H;1H2
• InChIKey: PZDBVUYRXHROPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)-1-phenylethan-1-amine hydrate dihydrochloride
• IUPAC Traditional name: 2-(imidazol-1-yl)-1-phenylethanamine hydrate dihydrochloride
• Synonyms: 2-(1H-Imidazol-1-yl)-1-phenylethanamine dihydrochloride hydrate

Database IDs

• MDL Number: MFCD13193808
• PubChem SID: 162238518
• PubChem CID: 47000592

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.396585
• LogD (pH = 7.4): -0.7043887
• Log P: 1.0657083
• Molar Refractivity: 56.1421 cm^3
• Polarizability: 21.877298 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H17Cl2N3O

DETAILS

Sigma Aldrich - CBR00983

Analysis Note
may contain up to 1 eq water
Other Notes
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Legal Information
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