3-(heptyloxy)aniline

• ChemBase ID: 16173
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: c1c(N)cccc1OCCCCCCC
• Canonical SMILES: CCCCCCCOc1cccc(c1)N
• InChI: InChI=1S/C13H21NO/c1-2-3-4-5-6-10-15-13-9-7-8-12(14)11-13/h7-9,11H,2-6,10,14H2,1H3
• InChIKey: VSFAKKBYARHVMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(heptyloxy)aniline
• IUPAC Traditional name: 3-(heptyloxy)aniline
• Synonyms: 3-(Heptyloxy)aniline

Database IDs

• MDL Number: MFCD06800790
• PubChem SID: 160979480
• PubChem CID: 15937453

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.630081
• LogD (pH = 7.4): 3.6440723
• Log P: 3.6442535
• Molar Refractivity: 64.8982 cm^3
• Polarizability: 25.057016 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false