1-(2-methoxyethyl)-2-methyl-1H-indol-5-amine

• ChemBase ID: 18763
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: n1(c(cc2c1ccc(c2)N)C)CCOC
• Canonical SMILES: COCCn1c(C)cc2c1ccc(c2)N
• InChI: InChI=1S/C12H16N2O/c1-9-7-10-8-11(13)3-4-12(10)14(9)5-6-15-2/h3-4,7-8H,5-6,13H2,1-2H3
• InChIKey: JRWGQKZCVBUDKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-2-methyl-1H-indol-5-amine
• IUPAC Traditional name: 1-(2-methoxyethyl)-2-methylindol-5-amine
• Synonyms: 1-(2-methoxyethyl)-2-methyl-1H-indol-5-amine; 1-(2-Methoxy-ethyl)-2-methyl-1H-indol-5-ylamine

Database IDs

• CAS Number: 883545-36-6
• MDL Number: MFCD08146613
• PubChem SID: 160982070
• PubChem CID: 6504244

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6120747
• LogD (pH = 7.4): 1.6192515
• Log P: 1.6193438
• Molar Refractivity: 62.9348 cm^3
• Polarizability: 24.596561 Å^3
• Polar Surface Area: 40.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false