trimethylbenzene-1,3,5-triamine

• ChemBase ID: 37957
• Molecular Formular: C9H15N3
• Molecular Mass: 165.2355
• Monoisotopic Mass: 165.1265975
• SMILES: c1(c(c(c(c(c1N)C)N)C)N)C
• Canonical SMILES: Cc1c(N)c(C)c(c(c1N)C)N
• InChI: InChI=1S/C9H15N3/c1-4-7(10)5(2)9(12)6(3)8(4)11/h10-12H2,1-3H3
• InChIKey: SBLBKLRRAALOAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethylbenzene-1,3,5-triamine
• IUPAC Traditional name: trimethylbenzene-1,3,5-triamine
• Synonyms: 2,4,6-Trimethylbenzene-1,3,5-triamine

Database IDs

• MDL Number: MFCD04141593
• PubChem SID: 161001264
• PubChem CID: 855065

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.54689467
• LogD (pH = 7.4): 1.0159781
• Log P: 1.0267321
• Molar Refractivity: 55.2828 cm^3
• Polarizability: 19.041586 Å^3
• Polar Surface Area: 78.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false