3-(hexyloxy)aniline

• ChemBase ID: 12665
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: c1cc(cc(c1)N)OCCCCCC
• Canonical SMILES: CCCCCCOc1cccc(c1)N
• InChI: InChI=1S/C12H19NO/c1-2-3-4-5-9-14-12-8-6-7-11(13)10-12/h6-8,10H,2-5,9,13H2,1H3
• InChIKey: NFUUFPNUOVKOIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hexyloxy)aniline
• IUPAC Traditional name: 3-(hexyloxy)aniline
• Synonyms: 3-Hexyloxy-phenylamine

Database IDs

• CAS Number: 55792-43-3
• MDL Number: MFCD00188823
• PubChem SID: 160975972
• PubChem CID: 652414

CALCULATED PROPERTIES

• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1855123
• LogD (pH = 7.4): 3.1995037
• Log P: 3.1996849
• Molar Refractivity: 60.2972 cm^3
• Polarizability: 23.211147 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false