(4-aminobutoxy)benzene hydrochloride

• ChemBase ID: 258766
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: Cl.NCCCCOc1ccccc1
• Canonical SMILES: NCCCCOc1ccccc1.Cl
• InChI: InChI=1S/C10H15NO.ClH/c11-8-4-5-9-12-10-6-2-1-3-7-10;/h1-3,6-7H,4-5,8-9,11H2;1H
• InChIKey: QUHMFAWCLDOBRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-aminobutoxy)benzene hydrochloride
• IUPAC Traditional name: (4-aminobutoxy)benzene hydrochloride
• Synonyms: (4-aminobutoxy)benzene hydrochloride

Database IDs

• MDL Number: MFCD01656543
• PubChem SID: 164314676
• PubChem CID: 116239

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.428022
• LogD (pH = 7.4): -1.0067049
• Log P: 1.5959132
• Molar Refractivity: 49.981 cm^3
• Polarizability: 19.917744 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 1.761

Product Information

• Purity: 95%