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

• ChemBase ID: 30821
• Molecular Formular: C12H19N3
• Molecular Mass: 205.29936
• Monoisotopic Mass: 205.15789762
• SMILES: N1(c2cc(CN)ccc2)CCN(CC1)C
• Canonical SMILES: NCc1cccc(c1)N1CCN(CC1)C
• InChI: InChI=1S/C12H19N3/c1-14-5-7-15(8-6-14)12-4-2-3-11(9-12)10-13/h2-4,9H,5-8,10,13H2,1H3
• InChIKey: VKTLTRIKVYJVOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-methylpiperazin-1-yl)phenyl]methanamine
• IUPAC Traditional name: [3-(4-methylpiperazin-1-yl)phenyl]methanamine
• Synonyms: 1-[3-(4-methylpiperazin-1-yl)phenyl]methanamine; [3-(4-Methylpiperazin-1-yl)phenyl]methylamine; 1-[3-(Aminomethyl)phenyl]-4-methylpiperazine; 3-(4-Methylpiperazin-1-yl)benzylamine; 3-(4-Methyl-piperazin-1-yl)-benzylamine

Database IDs

• CAS Number: 672325-37-0
• MDL Number: MFCD07368540
• PubChem SID: 160994128
• PubChem CID: 4961252

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.3184676
• LogD (pH = 7.4): -1.7174857
• Log P: 1.0541776
• Molar Refractivity: 65.0101 cm^3
• Polarizability: 24.866392 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80°C

Safety Information

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

Product Information

• Purity: 97%