4-{4-[4-(methoxymethoxy)phenyl]piperazin-1-yl}(2H4)aniline

• ChemBase ID: 173016
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1c(ccc(c1)N)N1CCN(CC1)c1ccc(cc1)OCOC
• Canonical SMILES: COCOc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)N
• InChI: InChI=1S/C18H23N3O2/c1-22-14-23-18-8-6-17(7-9-18)21-12-10-20(11-13-21)16-4-2-15(19)3-5-16/h2-9H,10-14,19H2,1H3
• InChIKey: IFIVKZYOBGPWTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-(methoxymethoxy)phenyl]piperazin-1-yl}(^2H₄)aniline
• IUPAC Traditional name: 4-{4-[4-(methoxymethoxy)phenyl]piperazin-1-yl}(^2H₄)aniline
• Synonyms: 1-(4-Aminophenyl)-4-(4-Methoxymethyl-4-hydroxyphenyl)piperazine-d4; 4-[4-[4-(Methoxymethoxy)phenyl]-1-piperazinyl]benzenamine-d4

Database IDs

• PubChem SID: 164228926
• PubChem CID: 71750099

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3522887
• LogD (pH = 7.4): 2.8826149
• Log P: 2.8960576
• Molar Refractivity: 94.0518 cm^3
• Polarizability: 35.04663 Å^3
• Polar Surface Area: 50.96 Å^2
• Rotatable Bonds: 5

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Dark Grey Solid

DETAILS

Toronto Research Chemicals - M264342

Intermediate in the preparation of labelled Posaconazole