3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine

• ChemBase ID: 143437
• Molecular Formular: C14H23N3O
• Molecular Mass: 249.35192
• Monoisotopic Mass: 249.18411237
• SMILES: COc1ccccc1N1CCN(CC1)CCCN
• Canonical SMILES: NCCCN1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C14H23N3O/c1-18-14-6-3-2-5-13(14)17-11-9-16(10-12-17)8-4-7-15/h2-3,5-6H,4,7-12,15H2,1H3
• InChIKey: OVGGXHMQXIQOBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
• IUPAC Traditional name: 3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
• Synonyms: 3-[4-(2-Methoxyphenyl)-1-piperazinyl]propylamine; 1-(3-Aminopropyl)-4-(2-methoxyphenyl)piperazine

Database IDs

• CAS Number: 20529-23-1
• MDL Number: MFCD04107512
• Beilstein Number: 751376
• PubChem SID: 162237656
• PubChem CID: 10467259

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5309856
• LogD (pH = 7.4): -1.7046001
• Log P: 1.0337139
• Molar Refractivity: 75.8151 cm^3
• Polarizability: 29.21111 Å^3
• Polar Surface Area: 41.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (HPLC); 97%
• Empirical Formula (Hill Notation): C14H23N3O

DETAILS

Sigma Aldrich - 728497

Packaging
1, 5 g in glass bottle