3-methyl-1-N,1-N-dipropylbenzene-1,4-diamine

• ChemBase ID: 47881
• Molecular Formular: C13H22N2
• Molecular Mass: 206.32718
• Monoisotopic Mass: 206.17829871
• SMILES: c1(cc(c(cc1)N)C)N(CCC)CCC
• Canonical SMILES: CCCN(c1ccc(c(c1)C)N)CCC
• InChI: InChI=1S/C13H22N2/c1-4-8-15(9-5-2)12-6-7-13(14)11(3)10-12/h6-7,10H,4-5,8-9,14H2,1-3H3
• InChIKey: XSXCCANDKMEUKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-N,1-N-dipropylbenzene-1,4-diamine
• IUPAC Traditional name: 3-methyl-1-N,1-N-dipropylbenzene-1,4-diamine
• Synonyms: 2-Methyl-N-4,N-4-dipropyl-1,4-benzenediamine

Database IDs

• MDL Number: MFCD12169088
• PubChem SID: 162052644
• PubChem CID: 437489

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1490148
• LogD (pH = 7.4): 2.8484294
• Log P: 3.5244458
• Molar Refractivity: 68.7734 cm^3
• Polarizability: 25.455267 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false