3-[4-(propan-2-yl)piperazin-1-yl]aniline

• ChemBase ID: 242915
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: N1(c2cc(N)ccc2)CCN(CC1)C(C)C
• Canonical SMILES: Nc1cccc(c1)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C13H21N3/c1-11(2)15-6-8-16(9-7-15)13-5-3-4-12(14)10-13/h3-5,10-11H,6-9,14H2,1-2H3
• InChIKey: SDZISYKRUUHPRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(propan-2-yl)piperazin-1-yl]aniline
• IUPAC Traditional name: 3-(4-isopropylpiperazin-1-yl)aniline
• Synonyms: 3-[4-(propan-2-yl)piperazin-1-yl]aniline

Database IDs

• MDL Number: MFCD10032984
• PubChem SID: 164298825
• PubChem CID: 28800028

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1125851
• LogD (pH = 7.4): 0.69543093
• Log P: 1.8728663
• Molar Refractivity: 70.4045 cm^3
• Polarizability: 26.318214 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.77

Product Information

• Purity: 95%