[2-(4-benzylpiperazin-1-yl)phenyl]methanamine

• ChemBase ID: 49105
• Molecular Formular: C18H23N3
• Molecular Mass: 281.39532
• Monoisotopic Mass: 281.18919775
• SMILES: N1(c2c(CN)cccc2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: NCc1ccccc1N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H23N3/c19-14-17-8-4-5-9-18(17)21-12-10-20(11-13-21)15-16-6-2-1-3-7-16/h1-9H,10-15,19H2
• InChIKey: ORBFLSCNJHJUDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-benzylpiperazin-1-yl)phenyl]methanamine
• IUPAC Traditional name: [2-(4-benzylpiperazin-1-yl)phenyl]methanamine
• Synonyms: [2-(4-Benzyl-1-piperazinyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD07365245
• PubChem SID: 162053868
• PubChem CID: 19627353

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6619148
• LogD (pH = 7.4): 0.36688456
• Log P: 2.7786508
• Molar Refractivity: 89.6227 cm^3
• Polarizability: 34.500774 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false