[2-(butan-2-yloxy)-4-methylphenyl]methanamine

• ChemBase ID: 237350
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: c1(c(ccc(c1)C)CN)OC(CC)C
• Canonical SMILES: CCC(Oc1cc(C)ccc1CN)C
• InChI: InChI=1S/C12H19NO/c1-4-10(3)14-12-7-9(2)5-6-11(12)8-13/h5-7,10H,4,8,13H2,1-3H3
• InChIKey: HWAGRBFAABXCQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(butan-2-yloxy)-4-methylphenyl]methanamine
• IUPAC Traditional name: [4-methyl-2-(sec-butoxy)phenyl]methanamine
• Synonyms: [2-(butan-2-yloxy)-4-methylphenyl]methanamine

Database IDs

• MDL Number: MFCD16704921
• PubChem SID: 164293260
• PubChem CID: 62306618

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1545905
• LogD (pH = 7.4): 1.1573746
• Log P: 2.7506697
• Molar Refractivity: 59.7272 cm^3
• Polarizability: 23.525423 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.879

Product Information

• Purity: 95%