1-N,1-N-dipropylbenzene-1,4-diamine

• ChemBase ID: 47771
• Molecular Formular: C12H20N2
• Molecular Mass: 192.3006
• Monoisotopic Mass: 192.16264865
• SMILES: c1(N(CCC)CCC)ccc(N)cc1
• Canonical SMILES: CCCN(c1ccc(cc1)N)CCC
• InChI: InChI=1S/C12H20N2/c1-3-9-14(10-4-2)12-7-5-11(13)6-8-12/h5-8H,3-4,9-10,13H2,1-2H3
• InChIKey: UOWYGPTYSRURDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-dipropylbenzene-1,4-diamine
• IUPAC Traditional name: 1-N,1-N-dipropylbenzene-1,4-diamine
• Synonyms: N-1-,N-1-Dipropyl-1,4-benzenediamine

Database IDs

• CAS Number: 105293-89-8
• MDL Number: MFCD09044836
• PubChem SID: 162052534
• PubChem CID: 10219779

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.76263785
• LogD (pH = 7.4): 2.4504418
• Log P: 3.0110245
• Molar Refractivity: 63.7322 cm^3
• Polarizability: 23.689026 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