1-(4-aminobutoxy)-4-chlorobenzene hydrochloride

• ChemBase ID: 250723
• Molecular Formular: C10H15Cl2NO
• Molecular Mass: 236.1382
• Monoisotopic Mass: 235.05306947
• SMILES: c1(Cl)ccc(cc1)OCCCCN.Cl
• Canonical SMILES: NCCCCOc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C10H14ClNO.ClH/c11-9-3-5-10(6-4-9)13-8-2-1-7-12;/h3-6H,1-2,7-8,12H2;1H
• InChIKey: OJDFCZRYNHCCMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminobutoxy)-4-chlorobenzene hydrochloride
• IUPAC Traditional name: 1-(4-aminobutoxy)-4-chlorobenzene hydrochloride
• Synonyms: 4-(4-chlorophenoxy)butan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD07685834
• PubChem SID: 164306633
• PubChem CID: 16263342

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8239774
• LogD (pH = 7.4): -0.4026602
• Log P: 2.1999578
• Molar Refractivity: 54.7858 cm^3
• Polarizability: 21.750881 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 2.614

Product Information

• Purity: 95%
• Salt Data: HCl