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

• ChemBase ID: 237564
• Molecular Formular: C14H23NO
• Molecular Mass: 221.33852
• Monoisotopic Mass: 221.17796436
• SMILES: c1(c(ccc(c1)C)CN)OCCCC(C)C
• Canonical SMILES: NCc1ccc(cc1OCCCC(C)C)C
• InChI: InChI=1S/C14H23NO/c1-11(2)5-4-8-16-14-9-12(3)6-7-13(14)10-15/h6-7,9,11H,4-5,8,10,15H2,1-3H3
• InChIKey: YPGANNUPNCUEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16731731
• PubChem SID: 164293474
• PubChem CID: 62306956

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.60455114
• LogD (pH = 7.4): 1.9153323
• Log P: 3.510251
• Molar Refractivity: 69.059 cm^3
• Polarizability: 27.218447 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.027

Product Information

• Purity: 95%