[3,5-bis(aminomethyl)-2,4,6-triethylphenyl]methanamine trihydrochloride

• ChemBase ID: 141665
• Molecular Formular: C15H30Cl3N3
• Molecular Mass: 358.7778
• Monoisotopic Mass: 357.15053102
• SMILES: CCc1c(c(c(c(c1CN)CC)CN)CC)CN.Cl.Cl.Cl
• Canonical SMILES: CCc1c(CN)c(CC)c(c(c1CN)CC)CN.Cl.Cl.Cl
• InChI: InChI=1S/C15H27N3.3ClH/c1-4-10-13(7-16)11(5-2)15(9-18)12(6-3)14(10)8-17;;;/h4-9,16-18H2,1-3H3;3*1H
• InChIKey: ANVPKDSNTWAVCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,5-bis(aminomethyl)-2,4,6-triethylphenyl]methanamine trihydrochloride
• IUPAC Traditional name: [3,5-bis(aminomethyl)-2,4,6-triethylphenyl]methanamine trihydrochloride
• Synonyms: 1,3,5-Tris(aminomethyl)-2,4,6-triethylbenzene trihydrochloride; 2,4,6-Triethyl-1,3,5-benzenetrimethanamine trihydrochloride; 1,3,5-三(氨基甲基)-2,4,6-三乙基苯; 2,4,6-三乙基-1,3,5-苯三甲胺

Database IDs

• CAS Number: 190779-64-7
• MDL Number: MFCD15144745
• Beilstein Number: 7728846
• PubChem SID: 162235899
• PubChem CID: 71310676

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -6.71175
• LogD (pH = 7.4): -3.778286
• Log P: 2.2245214
• Molar Refractivity: 80.4048 cm^3
• Polarizability: 31.299335 Å^3
• Polar Surface Area: 78.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.5% (HPLC); 98%
• Impurities: ≤2.0% water
• Empirical Formula (Hill Notation): C15H27N3 · 3HCl

DETAILS

Sigma Aldrich - 689920

Packaging
100 mg in glass bottle