methyl[2-(4-phenylpiperazin-1-yl)ethyl]amine

• ChemBase ID: 277413
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: N1(CCN(CC1)CCNC)c1ccccc1
• Canonical SMILES: CNCCN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C13H21N3/c1-14-7-8-15-9-11-16(12-10-15)13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3
• InChIKey: JZEUDJSTGWNDCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(4-phenylpiperazin-1-yl)ethyl]amine
• IUPAC Traditional name: methyl[2-(4-phenylpiperazin-1-yl)ethyl]amine
• Synonyms: methyl[2-(4-phenylpiperazin-1-yl)ethyl]amine

Database IDs

• MDL Number: MFCD11155085
• PubChem SID: 164333323
• PubChem CID: 28279650

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9303646
• LogD (pH = 7.4): -0.90075606
• Log P: 1.5640059
• Molar Refractivity: 69.2611 cm^3
• Polarizability: 26.717798 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.947

Product Information

• Purity: 95%