4-(4-benzylpiperazin-1-yl)aniline

• ChemBase ID: 13595
• Molecular Formular: C17H21N3
• Molecular Mass: 267.36874
• Monoisotopic Mass: 267.17354769
• SMILES: N1(c2ccc(N)cc2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: Nc1ccc(cc1)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H21N3/c18-16-6-8-17(9-7-16)20-12-10-19(11-13-20)14-15-4-2-1-3-5-15/h1-9H,10-14,18H2
• InChIKey: PZWVVLZWQWIEAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzylpiperazin-1-yl)aniline
• IUPAC Traditional name: 4-(4-benzylpiperazin-1-yl)aniline
• Synonyms: 4-(4-Benzylpiperazin-1-yl)phenylamine; 1-(4-Aminophenyl)-4-benzylpiperazine; 4-(4-Benzylpiperazin-1-yl)aniline; 4-(4-Benzylpiperazino)aniline

Database IDs

• CAS Number: 16154-69-1
• MDL Number: MFCD00172704
• PubChem SID: 160976902
• PubChem CID: 737259

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23702379
• LogD (pH = 7.4): 1.8808271
• Log P: 2.8239565
• Molar Refractivity: 85.8497 cm^3
• Polarizability: 32.253597 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-137°C; 140 - 142 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%