[2-(dimethylamino)ethyl][(1-methyl-1H-indol-2-yl)methyl]amine

• ChemBase ID: 15638
• Molecular Formular: C14H21N3
• Molecular Mass: 231.33664
• Monoisotopic Mass: 231.17354769
• SMILES: c1ccc2c(c1)n(c(c2)CNCCN(C)C)C
• Canonical SMILES: CN(CCNCc1cc2c(n1C)cccc2)C
• InChI: InChI=1S/C14H21N3/c1-16(2)9-8-15-11-13-10-12-6-4-5-7-14(12)17(13)3/h4-7,10,15H,8-9,11H2,1-3H3
• InChIKey: MVKUBRNRNDTHLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(dimethylamino)ethyl][(1-methyl-1H-indol-2-yl)methyl]amine
• IUPAC Traditional name: [2-(dimethylamino)ethyl][(1-methylindol-2-yl)methyl]amine
• Synonyms: N,N-Dimethyl-N'-[(1-methyl-1H-indol-2-yl)-methyl]ethane-1,2-diamine

Database IDs

• MDL Number: MFCD06800615
• PubChem SID: 160978945
• PubChem CID: 23004704

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4650275
• LogD (pH = 7.4): 0.03559569
• Log P: 1.7926784
• Molar Refractivity: 73.1858 cm^3
• Polarizability: 29.662786 Å^3
• Polar Surface Area: 20.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false