N-{2-[2-(butan-2-yl)phenoxy]butyl}cyclohexanamine

• ChemBase ID: 29072
• Molecular Formular: C20H33NO
• Molecular Mass: 303.48212
• Monoisotopic Mass: 303.25621468
• SMILES: c1(c(C(CC)C)cccc1)OC(CNC1CCCCC1)CC
• Canonical SMILES: CCC(Oc1ccccc1C(CC)C)CNC1CCCCC1
• InChI: InChI=1S/C20H33NO/c1-4-16(3)19-13-9-10-14-20(19)22-18(5-2)15-21-17-11-7-6-8-12-17/h9-10,13-14,16-18,21H,4-8,11-12,15H2,1-3H3
• InChIKey: LZOMMCGEERXUJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(butan-2-yl)phenoxy]butyl}cyclohexanamine
• IUPAC Traditional name: N-{2-[2-(sec-butyl)phenoxy]butyl}cyclohexanamine
• Synonyms: N-{2-[2-(sec-Butyl)phenoxy]butyl}cyclohexanamine

Database IDs

• MDL Number: MFCD10687709
• PubChem SID: 160992379
• PubChem CID: 46736219

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6547446
• LogD (pH = 7.4): 3.2693925
• Log P: 5.879117
• Molar Refractivity: 93.9944 cm^3
• Polarizability: 37.56082 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false