1-(2-ethoxyphenyl)propan-1-amine hydrate

• ChemBase ID: 257600
• Molecular Formular: C11H19NO2
• Molecular Mass: 197.27406
• Monoisotopic Mass: 197.14157885
• SMILES: c1(c(OCC)cccc1)C(N)CC.O
• Canonical SMILES: CCOc1ccccc1C(CC)N.O
• InChI: InChI=1S/C11H17NO.H2O/c1-3-10(12)9-7-5-6-8-11(9)13-4-2;/h5-8,10H,3-4,12H2,1-2H3;1H2
• InChIKey: PHCYYNCYQRRJCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyphenyl)propan-1-amine hydrate
• IUPAC Traditional name: 1-(2-ethoxyphenyl)propan-1-amine hydrate
• Synonyms: 1-(2-ethoxyphenyl)propan-1-amine hydrate

Database IDs

• MDL Number: MFCD11505501
• PubChem SID: 164313510
• PubChem CID: 43810712

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7187714
• LogD (pH = 7.4): 0.4140562
• Log P: 2.2372484
• Molar Refractivity: 54.686 cm^3
• Polarizability: 21.758783 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.38

Product Information

• Purity: 95%