N-[2-(3,4-dimethylphenoxy)ethyl]cyclohexanamine

• ChemBase ID: 29065
• Molecular Formular: C16H25NO
• Molecular Mass: 247.3758
• Monoisotopic Mass: 247.19361443
• SMILES: c1(c(ccc(c1)OCCNC1CCCCC1)C)C
• Canonical SMILES: Cc1ccc(cc1C)OCCNC1CCCCC1
• InChI: InChI=1S/C16H25NO/c1-13-8-9-16(12-14(13)2)18-11-10-17-15-6-4-3-5-7-15/h8-9,12,15,17H,3-7,10-11H2,1-2H3
• InChIKey: XWQRGHDOVMJSCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethylphenoxy)ethyl]cyclohexanamine
• IUPAC Traditional name: N-[2-(3,4-dimethylphenoxy)ethyl]cyclohexanamine
• Synonyms: N-[2-(3,4-Dimethylphenoxy)ethyl]cyclohexanamine

Database IDs

• MDL Number: MFCD10687702
• PubChem SID: 160992372
• PubChem CID: 28308291

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0615199
• LogD (pH = 7.4): 1.8088107
• Log P: 4.2772846
• Molar Refractivity: 76.3422 cm^3
• Polarizability: 30.09542 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false