3-(butan-2-yloxy)-N-(cyclohexylmethyl)aniline

• ChemBase ID: 28742
• Molecular Formular: C17H27NO
• Molecular Mass: 261.40238
• Monoisotopic Mass: 261.20926449
• SMILES: c1c(OC(CC)C)cccc1NCC1CCCCC1
• Canonical SMILES: CCC(Oc1cccc(c1)NCC1CCCCC1)C
• InChI: InChI=1S/C17H27NO/c1-3-14(2)19-17-11-7-10-16(12-17)18-13-15-8-5-4-6-9-15/h7,10-12,14-15,18H,3-6,8-9,13H2,1-2H3
• InChIKey: KZSXVIVGNDCMEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(butan-2-yloxy)-N-(cyclohexylmethyl)aniline
• IUPAC Traditional name: N-(cyclohexylmethyl)-3-(sec-butoxy)aniline
• Synonyms: 3-(sec-Butoxy)-N-(cyclohexylmethyl)aniline

Database IDs

• MDL Number: MFCD10687461
• PubChem SID: 160992049
• PubChem CID: 46736120

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.628139
• LogD (pH = 7.4): 4.69758
• Log P: 4.698541
• Molar Refractivity: 82.1514 cm^3
• Polarizability: 31.701662 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false