3-methyl-1-(2-propoxyphenyl)butan-1-amine

• ChemBase ID: 285510
• Molecular Formular: C14H23NO
• Molecular Mass: 221.33852
• Monoisotopic Mass: 221.17796436
• SMILES: c1(C(CC(C)C)N)c(OCCC)cccc1
• Canonical SMILES: CCCOc1ccccc1C(CC(C)C)N
• InChI: InChI=1S/C14H23NO/c1-4-9-16-14-8-6-5-7-12(14)13(15)10-11(2)3/h5-8,11,13H,4,9-10,15H2,1-3H3
• InChIKey: JXPFLVRPPYGTPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(2-propoxyphenyl)butan-1-amine
• IUPAC Traditional name: 3-methyl-1-(2-propoxyphenyl)butan-1-amine
• Synonyms: 3-methyl-1-(2-propoxyphenyl)butan-1-amine

Database IDs

• MDL Number: MFCD21602534
• PubChem SID: 180671041
• PubChem CID: 72040222

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.53795856
• LogD (pH = 7.4): 1.6828545
• Log P: 3.4913585
• Molar Refractivity: 68.3596 cm^3
• Polarizability: 27.298225 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.837

Product Information

• Purity: 95%