2-(4-phenylpiperazin-1-yl)propan-1-amine

• ChemBase ID: 257656
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: N1(CCN(CC1)C(CN)C)c1ccccc1
• Canonical SMILES: NCC(N1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C13H21N3/c1-12(11-14)15-7-9-16(10-8-15)13-5-3-2-4-6-13/h2-6,12H,7-11,14H2,1H3
• InChIKey: RVMULKARZNWVBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylpiperazin-1-yl)propan-1-amine
• IUPAC Traditional name: 2-(4-phenylpiperazin-1-yl)propan-1-amine
• Synonyms: 2-(4-phenylpiperazin-1-yl)propan-1-amine

Database IDs

• MDL Number: MFCD08436260
• PubChem SID: 164313566
• PubChem CID: 16642422

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1444259
• LogD (pH = 7.4): -0.4627443
• Log P: 1.5480005
• Molar Refractivity: 68.9053 cm^3
• Polarizability: 26.717798 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 1.338

Product Information

• Purity: 95%