1-N-propylbenzene-1,2-diamine

• ChemBase ID: 249735
• Molecular Formular: C9H14N2
• Molecular Mass: 150.22086
• Monoisotopic Mass: 150.11569846
• SMILES: c1(c(N)cccc1)NCCC
• Canonical SMILES: CCCNc1ccccc1N
• InChI: InChI=1S/C9H14N2/c1-2-7-11-9-6-4-3-5-8(9)10/h3-6,11H,2,7,10H2,1H3
• InChIKey: WHVUPKSFLNXRHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-propylbenzene-1,2-diamine
• IUPAC Traditional name: 1-N-propylbenzene-1,2-diamine
• Synonyms: N-(2-aminophenyl)-N-propylamine

Database IDs

• CAS Number: 55899-42-8
• MDL Number: MFCD07324817
• PubChem SID: 164305645
• PubChem CID: 4962638

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3112798
• LogD (pH = 7.4): 1.4935285
• Log P: 1.4964284
• Molar Refractivity: 50.2248 cm^3
• Polarizability: 18.152334 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.472

Product Information

• Purity: 95%