N-butyl-3-iodoaniline hydrochloride

• ChemBase ID: 272422
• Molecular Formular: C10H15ClIN
• Molecular Mass: 311.59027
• Monoisotopic Mass: 310.99377517
• SMILES: c1c(NCCCC)cccc1I.Cl
• Canonical SMILES: CCCCNc1cccc(c1)I.Cl
• InChI: InChI=1S/C10H14IN.ClH/c1-2-3-7-12-10-6-4-5-9(11)8-10;/h4-6,8,12H,2-3,7H2,1H3;1H
• InChIKey: QCHYKVAVCZUPMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-3-iodoaniline hydrochloride
• IUPAC Traditional name: N-butyl-3-iodoaniline hydrochloride
• Synonyms: N-butyl-3-iodoaniline hydrochloride

Database IDs

• MDL Number: MFCD18483176
• PubChem SID: 164328332
• PubChem CID: 54592661

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6430798
• LogD (pH = 7.4): 3.6981184
• Log P: 3.6988673
• Molar Refractivity: 63.4879 cm^3
• Polarizability: 23.865877 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 4.653

Product Information

• Purity: 95%