1,3,3-trimethyl-2-methylidene-2,3-dihydro-1H-indol-5-amine

• ChemBase ID: 160285
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: c1(ccc2c(c1)C(C(=C)N2C)(C)C)N
• Canonical SMILES: Nc1ccc2c(c1)C(C)(C)C(=C)N2C
• InChI: InChI=1S/C12H16N2/c1-8-12(2,3)10-7-9(13)5-6-11(10)14(8)4/h5-7H,1,13H2,2-4H3
• InChIKey: WHPVQSTYFPPYCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,3-trimethyl-2-methylidene-2,3-dihydro-1H-indol-5-amine
• IUPAC Traditional name: 1,3,3-trimethyl-2-methylideneindol-5-amine
• Synonyms: 2,3-Dihydro-1,3,3-trimethyl-2-methylene-1H-indol-5-amine; 5-Amino-1,3,3-trimethyl-2-methyleneindoline; 5-Amino-2-methylene-1,3,3-trimethylindoline

Database IDs

• CAS Number: 6872-05-5
• PubChem SID: 162254420
• PubChem CID: 10932203

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0362415
• LogD (pH = 7.4): 2.2518454
• Log P: 2.2554317
• Molar Refractivity: 62.129 cm^3
• Polarizability: 22.706755 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMF; DMSO; Methanol
• Apperance: Colourless Crystalline Solid