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

• ChemBase ID: 87999
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: N1(Cc2ccc(cc2)CN)CCN(CC1)C
• Canonical SMILES: NCc1ccc(cc1)CN1CCN(CC1)C
• InChI: InChI=1S/C13H21N3/c1-15-6-8-16(9-7-15)11-13-4-2-12(10-14)3-5-13/h2-5H,6-11,14H2,1H3
• InChIKey: HILINUGDTTXRNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(4-methylpiperazin-1-yl)methyl]phenyl}methanamine
• IUPAC Traditional name: {4-[(4-methylpiperazin-1-yl)methyl]phenyl}methanamine
• Synonyms: 4-[(4-Methylpiperazin-1-yl)methyl]benzylamine; 1-[4-(Aminomethyl)benzyl]-4-methylpiperazine; {4-[(4-Methylpiperazin-1-yl)methyl]phenyl}methylamine 97%; 4-[(4-Methyl-1-piperazinyl)methyl]benzylamine; 1-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}methanamine; 4-[(4-甲基-1-哌嗪基)甲基]苄胺

Database IDs

• CAS Number: 515162-20-6
• MDL Number: MFCD08060530
• PubChem SID: 162075039; 24885430
• PubChem CID: 7537610

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.940291
• LogD (pH = 7.4): -2.2415705
• 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

• Flash Point: >110 °C; >110°C; >230 °F
• Density: 1.015; 1.0154 g/mL at 25 °C
• Refractive Index: 1.5470; n20/D 1.547
• Hydrophobicity(logP): 1.402

Safety Information

• Storage Warning: Irritant/Corrosive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C13H21N3

DETAILS

Sigma Aldrich - 678449

Packaging
500 mg in glass bottle