N-[2-(4-tert-butylphenoxy)propyl]cyclohexanamine

• ChemBase ID: 29071
• Molecular Formular: C19H31NO
• Molecular Mass: 289.45554
• Monoisotopic Mass: 289.24056462
• SMILES: C(c1ccc(OC(CNC2CCCCC2)C)cc1)(C)(C)C
• Canonical SMILES: CC(Oc1ccc(cc1)C(C)(C)C)CNC1CCCCC1
• InChI: InChI=1S/C19H31NO/c1-15(14-20-17-8-6-5-7-9-17)21-18-12-10-16(11-13-18)19(2,3)4/h10-13,15,17,20H,5-9,14H2,1-4H3
• InChIKey: YBBKACXCEXAVTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-tert-butylphenoxy)propyl]cyclohexanamine
• IUPAC Traditional name: N-[2-(4-tert-butylphenoxy)propyl]cyclohexanamine
• Synonyms: N-{2-[4-(tert-Butyl)phenoxy]propyl}cyclohexanamine

Database IDs

• MDL Number: MFCD10687708
• PubChem SID: 160992378
• PubChem CID: 46736218

CALCULATED PROPERTIES

• Polarizability: 35.71201 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9887621
• LogD (pH = 7.4): 2.6223052
• Log P: 5.212073
• Molar Refractivity: 89.3445 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false