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

• ChemBase ID: 236660
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: c1(c(ccc(c1)C)CN)OC(CC)(C)C
• Canonical SMILES: CCC(Oc1cc(C)ccc1CN)(C)C
• InChI: InChI=1S/C13H21NO/c1-5-13(3,4)15-12-8-10(2)6-7-11(12)9-14/h6-8H,5,9,14H2,1-4H3
• InChIKey: CYERVTHTFPWIMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16704901
• PubChem SID: 164292570
• PubChem CID: 62307306

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.12642868
• LogD (pH = 7.4): 1.4395804
• Log P: 3.0312464
• Molar Refractivity: 64.3654 cm^3
• Polarizability: 25.371641 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.278

Product Information

• Purity: 95%