4-[(4-methylphenyl)methyl]piperazin-1-amine

• ChemBase ID: 239797
• Molecular Formular: C12H19N3
• Molecular Mass: 205.29936
• Monoisotopic Mass: 205.15789762
• SMILES: N1(CCN(Cc2ccc(cc2)C)CC1)N
• Canonical SMILES: NN1CCN(CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C12H19N3/c1-11-2-4-12(5-3-11)10-14-6-8-15(13)9-7-14/h2-5H,6-10,13H2,1H3
• InChIKey: MJRDECMSOPULJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methylphenyl)methyl]piperazin-1-amine
• IUPAC Traditional name: 4-[(4-methylphenyl)methyl]piperazin-1-amine
• Synonyms: 4-[(4-methylphenyl)methyl]piperazin-1-amine

Database IDs

• MDL Number: MFCD01914410
• PubChem SID: 164295707
• PubChem CID: 3388671

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0129524
• LogD (pH = 7.4): 0.706676
• Log P: 1.2169939
• Molar Refractivity: 64.8814 cm^3
• Polarizability: 24.981472 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.562

Product Information

• Purity: 95%