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

• ChemBase ID: 66498
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: NCc1c(cccc1)CN1CCN(CC1)C
• Canonical SMILES: NCc1ccccc1CN1CCN(CC1)C
• InChI: InChI=1S/C13H21N3/c1-15-6-8-16(9-7-15)11-13-5-3-2-4-12(13)10-14/h2-5H,6-11,14H2,1H3
• InChIKey: OKGWICVOLZFMPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4-methylpiperazin-1-yl)methyl]phenyl}methanamine
• IUPAC Traditional name: {2-[(4-methylpiperazin-1-yl)methyl]phenyl}methanamine
• Synonyms: 1-{2-[(4-methylpiperazin-1-yl)methyl]phenyl}methanamine; {2-[(4-methylpiperazin-1-yl)methyl]phenyl}methylamine; 2-(4-Methylpiperazin-1-ylmethyl)benzylamine; {2-[(4-Methylpiperazin-1-yl)methyl]phenyl}methylamine 97%

Database IDs

• CAS Number: 879896-50-1
• MDL Number: MFCD06797802
• PubChem SID: 162032236
• PubChem CID: 16228064

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.9728975
• LogD (pH = 7.4): -2.2339525
• Log P: 0.8875306
• Molar Refractivity: 69.1242 cm^3
• Polarizability: 27.112272 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.352

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%