2-[5-(nonyloxy)-1H-indol-3-yl]ethan-1-amine

• ChemBase ID: 125473
• Molecular Formular: C19H30N2O
• Molecular Mass: 302.4543
• Monoisotopic Mass: 302.23581359
• SMILES: CCCCCCCCCOc1cc2c(cc1)[nH]cc2CCN
• Canonical SMILES: CCCCCCCCCOc1ccc2c(c1)c(CCN)c[nH]2
• InChI: InChI=1S/C19H30N2O/c1-2-3-4-5-6-7-8-13-22-17-9-10-19-18(14-17)16(11-12-20)15-21-19/h9-10,14-15,21H,2-8,11-13,20H2,1H3
• InChIKey: YHSMSRREJYOGQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(nonyloxy)-1H-indol-3-yl]ethan-1-amine
• IUPAC Traditional name: 5-(nonyloxy)tryptamine
• Synonyms: 5-(Nonyloxy)tryptamine

Database IDs

• CAS Number: 157798-12-4
• PubChem SID: 162219823
• PubChem CID: 1797
• Wikipedia Title: 5-(Nonyloxy)tryptamine

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 1.8674005
• LogD (pH = 7.4): 2.5973701
• Log P: 4.8755083
• Molar Refractivity: 93.7147 cm^3
• Polarizability: 38.000797 Å^3
• Polar Surface Area: 51.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 17.440565
• H Acceptors: 2