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

• ChemBase ID: 116948
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: N1(C2CC2)CC(NCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1NCCN(C1)C1CC1
• InChI: InChI=1S/C14H20N2O/c1-17-13-4-2-3-11(9-13)14-10-16(8-7-15-14)12-5-6-12/h2-4,9,12,14-15H,5-8,10H2,1H3
• InChIKey: TYWLJWKRNDCGIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091948
• PubChem SID: 162101900
• PubChem CID: 66523673

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1825558
• LogD (pH = 7.4): 0.50694674
• Log P: 1.7463746
• Molar Refractivity: 68.7007 cm^3
• Polarizability: 27.342258 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.979

Product Information

• Purity: 95+%