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

• ChemBase ID: 66733
• Molecular Formular: C12H19N3
• Molecular Mass: 205.29936
• Monoisotopic Mass: 205.15789762
• SMILES: NCc1ccc(cc1)N1CCN(CC1)C
• Canonical SMILES: NCc1ccc(cc1)N1CCN(CC1)C
• InChI: InChI=1S/C12H19N3/c1-14-6-8-15(9-7-14)12-4-2-11(10-13)3-5-12/h2-5H,6-10,13H2,1H3
• InChIKey: MZFQGKRIWIKPBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-methylpiperazin-1-yl)phenyl]methanamine
• IUPAC Traditional name: [4-(4-methylpiperazin-1-yl)phenyl]methanamine
• Synonyms: [4-(4-Methylpiperazin-1-yl)phenyl]methylamine; 4-(4-Methylpiperazin-1-yl)benzylamine 95+%; 4-(4-methylpiperazino)benzylamine; 4-(4-Methylpiperazin-1-yl)benzylamine

Database IDs

• CAS Number: 216144-45-5
• MDL Number: MFCD03086117
• PubChem SID: 162032469
• PubChem CID: 2776493

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.3270464
• LogD (pH = 7.4): -1.739029
• Log P: 1.0541776
• Molar Refractivity: 65.0101 cm^3
• Polarizability: 24.866354 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122-124°C/0.05mm

Safety Information

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

Product Information

• Purity: 90%; 95+%