2-(1H-indol-1-yl)ethan-1-amine

• ChemBase ID: 15859
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: c1cn(c2c1cccc2)CCN
• Canonical SMILES: NCCn1ccc2c1cccc2
• InChI: InChI=1S/C10H12N2/c11-6-8-12-7-5-9-3-1-2-4-10(9)12/h1-5,7H,6,8,11H2
• InChIKey: BXEFQUSYBZYTAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(indol-1-yl)ethan-1-amine; 2-(indol-1-yl)ethanamine
• Synonyms: 2-(1H-Indol-1-yl)ethanamine; [2-(1H-Indol-1-yl)ethyl]amine; 2-(1H-indol-1-yl)ethanamine; 2-Indol-1-yl-ethylamine

Database IDs

• CAS Number: 13708-58-2
• MDL Number: MFCD03643872
• PubChem SID: 160979166
• PubChem CID: 258690

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5049324
• LogD (pH = 7.4): -0.7180647
• Log P: 1.4987
• Molar Refractivity: 49.991 cm^3
• Polarizability: 20.770752 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.749

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C10H12N2

DETAILS

Sigma Aldrich - CBR00031

Other Notes
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Legal Information
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