{4-methyl-2-[(4-methylpentan-2-yl)oxy]phenyl}methanamine

• ChemBase ID: 237493
• Molecular Formular: C14H23NO
• Molecular Mass: 221.33852
• Monoisotopic Mass: 221.17796436
• SMILES: c1(c(ccc(c1)C)CN)OC(CC(C)C)C
• Canonical SMILES: NCc1ccc(cc1OC(CC(C)C)C)C
• InChI: InChI=1S/C14H23NO/c1-10(2)7-12(4)16-14-8-11(3)5-6-13(14)9-15/h5-6,8,10,12H,7,9,15H2,1-4H3
• InChIKey: QIVGGTZUHXVDAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-methyl-2-[(4-methylpentan-2-yl)oxy]phenyl}methanamine
• IUPAC Traditional name: {4-methyl-2-[(4-methylpentan-2-yl)oxy]phenyl}methanamine
• Synonyms: {4-methyl-2-[(4-methylpentan-2-yl)oxy]phenyl}methanamine

Database IDs

• MDL Number: MFCD16731729
• PubChem SID: 164293403
• PubChem CID: 62308680

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5769995
• LogD (pH = 7.4): 1.8889705
• Log P: 3.4822576
• Molar Refractivity: 68.8768 cm^3
• Polarizability: 27.218279 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.807

Product Information

• Purity: 95%