4-(4-benzylpiperazin-1-yl)butan-1-amine

• ChemBase ID: 259757
• Molecular Formular: C15H25N3
• Molecular Mass: 247.3791
• Monoisotopic Mass: 247.20484782
• SMILES: N1(Cc2ccccc2)CCN(CC1)CCCCN
• Canonical SMILES: NCCCCN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C15H25N3/c16-8-4-5-9-17-10-12-18(13-11-17)14-15-6-2-1-3-7-15/h1-3,6-7H,4-5,8-14,16H2
• InChIKey: CELVPVTXKMNJMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzylpiperazin-1-yl)butan-1-amine
• IUPAC Traditional name: 4-(4-benzylpiperazin-1-yl)butan-1-amine
• Synonyms: 4-(4-benzylpiperazin-1-yl)butan-1-amine

Database IDs

• CAS Number: 4487-05-2
• MDL Number: MFCD09723558
• PubChem SID: 164315667
• PubChem CID: 14156348

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.6289563
• LogD (pH = 7.4): -2.56795
• Log P: 1.5421008
• Molar Refractivity: 78.1106 cm^3
• Polarizability: 30.811079 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.15

Product Information

• Purity: 95%