{2-[(4-phenylpiperazin-1-yl)methyl]phenyl}methanamine

• ChemBase ID: 257170
• Molecular Formular: C18H23N3
• Molecular Mass: 281.39532
• Monoisotopic Mass: 281.18919775
• SMILES: N1(CCN(Cc2c(CN)cccc2)CC1)c1ccccc1
• Canonical SMILES: NCc1ccccc1CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C18H23N3/c19-14-16-6-4-5-7-17(16)15-20-10-12-21(13-11-20)18-8-2-1-3-9-18/h1-9H,10-15,19H2
• InChIKey: ZZHCKLZZRXPGSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4-phenylpiperazin-1-yl)methyl]phenyl}methanamine
• IUPAC Traditional name: {2-[(4-phenylpiperazin-1-yl)methyl]phenyl}methanamine
• Synonyms: 1-{2-[(4-phenylpiperazin-1-yl)methyl]phenyl}methanamine

Database IDs

• MDL Number: MFCD09802910
• PubChem SID: 164313080
• PubChem CID: 18071299

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8331783
• LogD (pH = 7.4): -0.07171753
• Log P: 2.7786508
• Molar Refractivity: 89.6227 cm^3
• Polarizability: 34.50048 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 2.217

Product Information

• Purity: 95%