2-(4-methyl-2-phenylpiperazin-1-yl)ethan-1-amine

• ChemBase ID: 256106
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: N1(C(CN(CC1)C)c1ccccc1)CCN
• Canonical SMILES: NCCN1CCN(CC1c1ccccc1)C
• InChI: InChI=1S/C13H21N3/c1-15-9-10-16(8-7-14)13(11-15)12-5-3-2-4-6-12/h2-6,13H,7-11,14H2,1H3
• InChIKey: VQOQFWUXNDOQEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-2-phenylpiperazin-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-methyl-2-phenylpiperazin-1-yl)ethanamine
• Synonyms: 2-(4-methyl-2-phenylpiperazin-1-yl)ethanamine

Database IDs

• MDL Number: MFCD09810914
• PubChem SID: 164312016
• PubChem CID: 20118042

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.4587154
• LogD (pH = 7.4): -1.6700028
• Log P: 1.0245454
• Molar Refractivity: 68.2708 cm^3
• Polarizability: 27.116674 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.892

Product Information

• Purity: 95%