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

• ChemBase ID: 47825
• Molecular Formular: C13H22N2
• Molecular Mass: 206.32718
• Monoisotopic Mass: 206.17829871
• SMILES: c1(c(cc(cc1)N)C)N(CCC)CCC
• Canonical SMILES: CCCN(c1ccc(cc1C)N)CCC
• InChI: InChI=1S/C13H22N2/c1-4-8-15(9-5-2)13-7-6-12(14)10-11(13)3/h6-7,10H,4-5,8-9,14H2,1-3H3
• InChIKey: BVGDQSOFGMPORF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11213999
• PubChem SID: 162052588
• PubChem CID: 43165450

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1171792
• LogD (pH = 7.4): 2.8129127
• Log P: 3.5244458
• Molar Refractivity: 68.7734 cm^3
• Polarizability: 25.455326 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