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

• ChemBase ID: 260215
• Molecular Formular: C10H16N2
• Molecular Mass: 164.24744
• Monoisotopic Mass: 164.13134852
• SMILES: c1(c(ccc(c1)C)NCCC)N
• Canonical SMILES: CCCNc1ccc(cc1N)C
• InChI: InChI=1S/C10H16N2/c1-3-6-12-10-5-4-8(2)7-9(10)11/h4-5,7,12H,3,6,11H2,1-2H3
• InChIKey: QWTCJUZMGJVUOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-N-propylbenzene-1,2-diamine
• IUPAC Traditional name: 4-methyl-1-N-propylbenzene-1,2-diamine
• Synonyms: 4-methyl-1-N-propylbenzene-1,2-diamine

Database IDs

• MDL Number: MFCD11645460
• PubChem SID: 164316125
• PubChem CID: 43349413

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6362145
• LogD (pH = 7.4): 2.0024343
• Log P: 2.0098498
• Molar Refractivity: 55.266 cm^3
• Polarizability: 19.917707 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.971

Product Information

• Purity: 95%