3-butoxyaniline

• ChemBase ID: 57326
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1c(N)cccc1OCCCC
• Canonical SMILES: CCCCOc1cccc(c1)N
• InChI: InChI=1S/C10H15NO/c1-2-3-7-12-10-6-4-5-9(11)8-10/h4-6,8H,2-3,7,11H2,1H3
• InChIKey: ZIZHOYOBASUITD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butoxyaniline
• IUPAC Traditional name: 3-butoxyaniline
• Synonyms: (3-Butoxyphenyl)amine; (3-Butoxyphenyl)amine

Database IDs

• CAS Number: 23079-68-7
• MDL Number: MFCD06800382
• PubChem SID: 162062089
• PubChem CID: 12244645

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C10H15NO

DETAILS

Sigma Aldrich - CBR00368

Other Notes
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Legal Information
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