(4-butoxy-3-methoxyphenyl)methanamine

• ChemBase ID: 45282
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1(c(ccc(c1)CN)OCCCC)OC
• Canonical SMILES: CCCCOc1ccc(cc1OC)CN
• InChI: InChI=1S/C12H19NO2/c1-3-4-7-15-11-6-5-10(9-13)8-12(11)14-2/h5-6,8H,3-4,7,9,13H2,1-2H3
• InChIKey: KDBHTBKQLVCHLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-butoxy-3-methoxyphenyl)methanamine
• IUPAC Traditional name: (4-butoxy-3-methoxyphenyl)methanamine
• Synonyms: (4-Butoxy-3-methoxybenzyl)amine; 1-(4-butoxy-3-methoxyphenyl)methanamine

Database IDs

• MDL Number: MFCD07754790
• PubChem SID: 162050045
• PubChem CID: 7139464

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8727435
• LogD (pH = 7.4): 0.12264937
• Log P: 2.1075706
• Molar Refractivity: 61.3314 cm^3
• Polarizability: 24.256126 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.339

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%