4-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-amine

• ChemBase ID: 86279
• Molecular Formular: C14H22ClN3
• Molecular Mass: 267.79758
• Monoisotopic Mass: 267.1502254
• SMILES: N1(c2cccc(c2)Cl)CCN(CC1)CCCCN
• Canonical SMILES: NCCCCN1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C14H22ClN3/c15-13-4-3-5-14(12-13)18-10-8-17(9-11-18)7-2-1-6-16/h3-5,12H,1-2,6-11,16H2
• InChIKey: KEYKSGMTHPRQBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-amine
• IUPAC Traditional name: 4-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-amine
• Synonyms: 4-[4-(3-chlorophenyl)piperazino]butylamine

Database IDs

• MDL Number: MFCD01764802
• PubChem SID: 162073395
• PubChem CID: 12840704

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.594462
• LogD (pH = 7.4): -1.4242966
• Log P: 2.3127925
• Molar Refractivity: 78.8013 cm^3
• Polarizability: 30.38884 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true