1-cyclopropyl-3-(4-methoxyphenyl)piperazine

• ChemBase ID: 116944
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: N1(C2CC2)CC(NCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1NCCN(C1)C1CC1
• InChI: InChI=1S/C14H20N2O/c1-17-13-6-2-11(3-7-13)14-10-16(9-8-15-14)12-4-5-12/h2-3,6-7,12,14-15H,4-5,8-10H2,1H3
• InChIKey: NQLUUAWZZBECID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-3-(4-methoxyphenyl)piperazine
• IUPAC Traditional name: 1-cyclopropyl-3-(4-methoxyphenyl)piperazine
• Synonyms: 1-cyclopropyl-3-(4-methoxyphenyl)piperazine

Database IDs

• MDL Number: MFCD21091944
• PubChem SID: 162102061
• PubChem CID: 66523669

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3019828
• LogD (pH = 7.4): 0.3565115
• Log P: 1.7463746
• Molar Refractivity: 68.7007 cm^3
• Polarizability: 27.342222 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.942

Product Information

• Purity: 95+%