3-butoxyaniline hydrochloride

• ChemBase ID: 262519
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: c1c(N)cccc1OCCCC.Cl
• Canonical SMILES: CCCCOc1cccc(c1)N.Cl
• InChI: InChI=1S/C10H15NO.ClH/c1-2-3-7-12-10-6-4-5-9(11)8-10;/h4-6,8H,2-3,7,11H2,1H3;1H
• InChIKey: HOQFMILTYTWOSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butoxyaniline hydrochloride
• IUPAC Traditional name: 3-butoxyaniline hydrochloride
• Synonyms: 3-butoxyaniline hydrochloride

Database IDs

• MDL Number: MFCD08146629
• PubChem SID: 164318429
• PubChem CID: 17178034

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2947412
• LogD (pH = 7.4): 2.310345
• Log P: 2.3105476
• Molar Refractivity: 51.0952 cm^3
• Polarizability: 19.520033 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 2.591

Product Information

• Purity: 95%