1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-amine

• ChemBase ID: 118328
• Molecular Formular: C14H23N3
• Molecular Mass: 233.35252
• Monoisotopic Mass: 233.18919775
• SMILES: N1(C(c2ccccc2)C(N)C)CCN(CC1)C
• Canonical SMILES: CC(C(c1ccccc1)N1CCN(CC1)C)N
• InChI: InChI=1S/C14H23N3/c1-12(15)14(13-6-4-3-5-7-13)17-10-8-16(2)9-11-17/h3-7,12,14H,8-11,15H2,1-2H3
• InChIKey: OAIJBTNKFXKXQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-amine
• IUPAC Traditional name: 1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-amine
• Synonyms: [1-methyl-2-(4-methylpiperazin-1-yl)-2-phenylethyl]amine

Database IDs

• MDL Number: MFCD11987048
• PubChem SID: 162102775
• PubChem CID: 44116833

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8240538
• LogD (pH = 7.4): -0.9533465
• Log P: 1.4411205
• Molar Refractivity: 72.6896 cm^3
• Polarizability: 28.96348 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.147

Product Information

• Purity: 95+%