{3-[(4-methylpiperazin-1-yl)methyl]phenyl}methanamine

• ChemBase ID: 70655
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: NCc1cc(ccc1)CN1CCN(CC1)C
• Canonical SMILES: NCc1cccc(c1)CN1CCN(CC1)C
• InChI: InChI=1S/C13H21N3/c1-15-5-7-16(8-6-15)11-13-4-2-3-12(9-13)10-14/h2-4,9H,5-8,10-11,14H2,1H3
• InChIKey: HMWCORSELDZBCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(4-methylpiperazin-1-yl)methyl]phenyl}methanamine
• IUPAC Traditional name: {3-[(4-methylpiperazin-1-yl)methyl]phenyl}methanamine
• Synonyms: 3-(4-Methylpiperazin-1-ylmethyl)benzylamine; {3-[(4-methylpiperazin-1-yl)methyl]phenyl}methanamine

Database IDs

• CAS Number: 515162-19-3
• MDL Number: MFCD06797803
• PubChem SID: 162036370
• PubChem CID: 16769051

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.898527
• LogD (pH = 7.4): -2.1806247
• Log P: 0.8875306
• Molar Refractivity: 69.1242 cm^3
• Polarizability: 27.112268 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.402

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%