[4-methyl-2-(pentyloxy)phenyl]methanamine

• ChemBase ID: 237080
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: c1(c(ccc(c1)C)CN)OCCCCC
• Canonical SMILES: CCCCCOc1cc(C)ccc1CN
• InChI: InChI=1S/C13H21NO/c1-3-4-5-8-15-13-9-11(2)6-7-12(13)10-14/h6-7,9H,3-5,8,10,14H2,1-2H3
• InChIKey: GTUWGUTWNGVAJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methyl-2-(pentyloxy)phenyl]methanamine
• IUPAC Traditional name: [4-methyl-2-(pentyloxy)phenyl]methanamine
• Synonyms: [4-methyl-2-(pentyloxy)phenyl]methanamine

Database IDs

• MDL Number: MFCD16704913
• PubChem SID: 164292990
• PubChem CID: 62308858

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31753203
• LogD (pH = 7.4): 1.6283132
• Log P: 3.223232
• Molar Refractivity: 64.5104 cm^3
• Polarizability: 25.371975 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.628

Product Information

• Purity: 95%