2-(3-propoxyphenyl)ethan-1-amine

• ChemBase ID: 241128
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1c(OCCC)cccc1CCN
• Canonical SMILES: CCCOc1cccc(c1)CCN
• InChI: InChI=1S/C11H17NO/c1-2-8-13-11-5-3-4-10(9-11)6-7-12/h3-5,9H,2,6-8,12H2,1H3
• InChIKey: CDJFWESZVLIVIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-propoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3-propoxyphenyl)ethanamine
• Synonyms: 2-(3-propoxyphenyl)ethan-1-amine; 2-(3-propoxyphenyl)ethanamine

Database IDs

• CAS Number: 103686-13-1
• MDL Number: MFCD08449852
• PubChem SID: 164297038
• PubChem CID: 15205618

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.89914906
• LogD (pH = 7.4): -0.17434545
• Log P: 2.1093345
• Molar Refractivity: 55.0222 cm^3
• Polarizability: 21.682207 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.41

Product Information

• Purity: 95%