2-(4-propoxyphenyl)ethan-1-amine

• ChemBase ID: 308657
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1(ccc(cc1)CCN)OCCC
• Canonical SMILES: CCCOc1ccc(cc1)CCN
• InChI: InChI=1S/C11H17NO/c1-2-9-13-11-5-3-10(4-6-11)7-8-12/h3-6H,2,7-9,12H2,1H3
• InChIKey: SZJABXMYJCXZGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-propoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(4-propoxyphenyl)ethanamine
• Synonyms: 2-(4-propoxyphenyl)ethanamine

Database IDs

• CAS Number: 57224-67-6
• MDL Number: MFCD08448854

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.90187246
• LogD (pH = 7.4): -0.21665621
• Log P: 2.1093345
• Molar Refractivity: 55.0222 cm^3
• Polarizability: 21.681551 Å^3
• Polar Surface Area: 35.25 Å^2