2-(aminomethyl)-2-methylpropane-1,3-diamine

• ChemBase ID: 152234
• Molecular Formular: C5H15N3
• Molecular Mass: 117.1927
• Monoisotopic Mass: 117.1265975
• SMILES: CC(CN)(CN)CN
• Canonical SMILES: NCC(CN)(CN)C
• InChI: InChI=1S/C5H15N3/c1-5(2-6,3-7)4-8/h2-4,6-8H2,1H3
• InChIKey: UGDSCHVVUPHIFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-2-methylpropane-1,3-diamine
• IUPAC Traditional name: 2-(aminomethyl)-2-methylpropane-1,3-diamine
• Synonyms: 1,1,1-Tris(aminomethyl)ethane; Ethylidintris(methylamine); 2-(Aminomethyl)-2-methyl-1,3-propanediamine; 1,1,1-三(氨基甲基)乙烷; 三(甲胺)乙烷; 2-(氨甲基)-2-甲基-1,3-丙二胺

Database IDs

• CAS Number: 15995-42-3
• MDL Number: MFCD00801047
• Beilstein Number: 1734348
• PubChem SID: 24886965; 162246379
• PubChem CID: 4526530

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -9.162829
• LogD (pH = 7.4): -5.9032955
• Log P: -1.7784607
• Molar Refractivity: 34.9255 cm^3
• Polarizability: 14.532438 Å^3
• Polar Surface Area: 78.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 2

Product Information

• Purity: ≥95.0% (GC)
• Empirical Formula (Hill Notation): C5H15N3