(4-phenylpiperazin-2-yl)methanamine

• ChemBase ID: 811101
• Molecular Formular: C11H17N3
• Molecular Mass: 191.27278
• Monoisotopic Mass: 191.14224756
• SMILES: NCC1CN(CCN1)c1ccccc1
• Canonical SMILES: NCC1NCCN(C1)c1ccccc1
• InChI: InChI=1S/C11H17N3/c12-8-10-9-14(7-6-13-10)11-4-2-1-3-5-11/h1-5,10,13H,6-9,12H2
• InChIKey: MKCNTXJOEJEWRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-phenylpiperazin-2-yl)methanamine
• IUPAC Traditional name: (4-phenylpiperazin-2-yl)methanamine
• Synonyms: C-(4-PHENYL-PIPERAZIN-2-YL)-METHYLAMINE

Database IDs

• CAS Number: 91532-95-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.053724
• LogD (pH = 7.4): -0.94539136
• Log P: 0.80814457
• Molar Refractivity: 58.862 cm^3
• Polarizability: 23.02508 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%