[2-(piperazin-1-yl)ethyl](propan-2-yl)amine

• ChemBase ID: 279070
• Molecular Formular: C9H21N3
• Molecular Mass: 171.28314
• Monoisotopic Mass: 171.17354769
• SMILES: N1(CCNC(C)C)CCNCC1
• Canonical SMILES: CC(NCCN1CCNCC1)C
• InChI: InChI=1S/C9H21N3/c1-9(2)11-5-8-12-6-3-10-4-7-12/h9-11H,3-8H2,1-2H3
• InChIKey: ANQQOKIDSNGXBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(piperazin-1-yl)ethyl](propan-2-yl)amine
• IUPAC Traditional name: isopropyl[2-(piperazin-1-yl)ethyl]amine
• Synonyms: [2-(piperazin-1-yl)ethyl](propan-2-yl)amine

Database IDs

• MDL Number: MFCD12796605
• PubChem SID: 164334980
• PubChem CID: 18343501

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.2757697
• LogD (pH = 7.4): -4.3346443
• Log P: 0.06322067
• Molar Refractivity: 52.6353 cm^3
• Polarizability: 21.17821 Å^3
• Polar Surface Area: 27.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.388

Product Information

• Purity: 95%