4-(4-phenylpiperazin-1-yl)butan-1-amine hydrochloride

• ChemBase ID: 260017
• Molecular Formular: C14H24ClN3
• Molecular Mass: 269.81346
• Monoisotopic Mass: 269.16587546
• SMILES: N1(CCN(CC1)CCCCN)c1ccccc1.Cl
• Canonical SMILES: NCCCCN1CCN(CC1)c1ccccc1.Cl
• InChI: InChI=1S/C14H23N3.ClH/c15-8-4-5-9-16-10-12-17(13-11-16)14-6-2-1-3-7-14;/h1-3,6-7H,4-5,8-13,15H2;1H
• InChIKey: YWCPIQJSWGSXRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197100
• PubChem SID: 164315927
• PubChem CID: 45791479

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.294025
• LogD (pH = 7.4): -2.1503296
• Log P: 1.7087479
• Molar Refractivity: 73.9965 cm^3
• Polarizability: 28.56428 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.227

Product Information

• Purity: 95%