[2-(piperazin-1-yl)phenyl]methanamine

• ChemBase ID: 274653
• Molecular Formular: C11H17N3
• Molecular Mass: 191.27278
• Monoisotopic Mass: 191.14224756
• SMILES: N1(c2c(CN)cccc2)CCNCC1
• Canonical SMILES: NCc1ccccc1N1CCNCC1
• InChI: InChI=1S/C11H17N3/c12-9-10-3-1-2-4-11(10)14-7-5-13-6-8-14/h1-4,13H,5-9,12H2
• InChIKey: XWAJJQBDGFSQLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(piperazin-1-yl)phenyl]methanamine
• IUPAC Traditional name: [2-(piperazin-1-yl)phenyl]methanamine
• Synonyms: [2-(piperazin-1-yl)phenyl]methanamine; (2-(PIPERAZIN-1-YL)PHENYL)METHANAMINE

Database IDs

• CAS Number: 190017-89-1
• MDL Number: MFCD06212656
• PubChem SID: 164330563
• PubChem CID: 11041581

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.250986
• LogD (pH = 7.4): -2.4675026
• Log P: 0.67112976
• Molar Refractivity: 59.7154 cm^3
• Polarizability: 23.020346 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.536

Product Information

• Purity: 95%; 98%