2-(4-ethylpiperazin-1-yl)-2-phenylethan-1-amine

• ChemBase ID: 19099
• Molecular Formular: C14H23N3
• Molecular Mass: 233.35252
• Monoisotopic Mass: 233.18919775
• SMILES: N1(C(c2ccccc2)CN)CCN(CC1)CC
• Canonical SMILES: NCC(c1ccccc1)N1CCN(CC1)CC
• InChI: InChI=1S/C14H23N3/c1-2-16-8-10-17(11-9-16)14(12-15)13-6-4-3-5-7-13/h3-7,14H,2,8-12,15H2,1H3
• InChIKey: MQWATGWNAABUOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylpiperazin-1-yl)-2-phenylethan-1-amine
• IUPAC Traditional name: 2-(4-ethylpiperazin-1-yl)-2-phenylethanamine
• Synonyms: 2-(4-Ethyl-piperazin-1-yl)-2-phenyl-ethylamine

Database IDs

• MDL Number: MFCD08443647
• PubChem SID: 160982406
• PubChem CID: 16461929

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.139584
• LogD (pH = 7.4): -1.047485
• Log P: 1.3813534
• Molar Refractivity: 73.0194 cm^3
• Polarizability: 28.963522 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false