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

• ChemBase ID: 49104
• Molecular Formular: C12H19N3
• Molecular Mass: 205.29936
• Monoisotopic Mass: 205.15789762
• SMILES: N1(c2c(CN)cccc2)CCN(CC1)C
• Canonical SMILES: NCc1ccccc1N1CCN(CC1)C
• InChI: InChI=1S/C12H19N3/c1-14-6-8-15(9-7-14)12-5-3-2-4-11(12)10-13/h2-5H,6-10,13H2,1H3
• InChIKey: GRSJANZWLLXZFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methylpiperazin-1-yl)phenyl]methanamine
• IUPAC Traditional name: [2-(4-methylpiperazin-1-yl)phenyl]methanamine
• Synonyms: [2-(4-Methyl-1-piperazinyl)phenyl]methanamine; 2-(4-Methylpiperazin-1-yl)benzylamine; 1-[2-(Aminomethyl)]phenyl]-4-methylpiperazine; [2-(4-Methylpiperazin-1-yl)phenyl]methylamine 97%; [2-(4-methylpiperazin-1-yl)phenyl]methanamine

Database IDs

• CAS Number: 655256-68-1
• MDL Number: MFCD04970994
• PubChem SID: 162053867
• PubChem CID: 2795568

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.123255
• LogD (pH = 7.4): -1.1382093
• Log P: 1.0541776
• Molar Refractivity: 65.0101 cm^3
• Polarizability: 24.866642 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.111

Safety Information

• Storage Warning: Corrosive/Harmful/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%