N-{2-[4-(propan-2-yl)phenoxy]propyl}cyclohexanamine

• ChemBase ID: 29069
• Molecular Formular: C18H29NO
• Molecular Mass: 275.42896
• Monoisotopic Mass: 275.22491455
• SMILES: c1(ccc(OC(CNC2CCCCC2)C)cc1)C(C)C
• Canonical SMILES: CC(Oc1ccc(cc1)C(C)C)CNC1CCCCC1
• InChI: InChI=1S/C18H29NO/c1-14(2)16-9-11-18(12-10-16)20-15(3)13-19-17-7-5-4-6-8-17/h9-12,14-15,17,19H,4-8,13H2,1-3H3
• InChIKey: NFMRTDZTRQIDPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(propan-2-yl)phenoxy]propyl}cyclohexanamine
• IUPAC Traditional name: N-[2-(4-isopropylphenoxy)propyl]cyclohexanamine
• Synonyms: N-[2-(4-Isopropylphenoxy)propyl]cyclohexanamine

Database IDs

• MDL Number: MFCD10687706
• PubChem SID: 160992376
• PubChem CID: 46736217

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6886653
• LogD (pH = 7.4): 2.3213434
• Log P: 4.912026
• Molar Refractivity: 84.8694 cm^3
• Polarizability: 33.86636 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