1-N-propylbenzene-1,3-diamine

• ChemBase ID: 260871
• Molecular Formular: C9H14N2
• Molecular Mass: 150.22086
• Monoisotopic Mass: 150.11569846
• SMILES: c1c(NCCC)cccc1N
• Canonical SMILES: CCCNc1cccc(c1)N
• InChI: InChI=1S/C9H14N2/c1-2-6-11-9-5-3-4-8(10)7-9/h3-5,7,11H,2,6,10H2,1H3
• InChIKey: VXISGCAONOYOFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-propylbenzene-1,3-diamine
• IUPAC Traditional name: 1-N-propylbenzene-1,3-diamine
• Synonyms: 1-N-propylbenzene-1,3-diamine

Database IDs

• MDL Number: MFCD11132701
• PubChem SID: 164316781
• PubChem CID: 12009373

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1972733
• LogD (pH = 7.4): 1.4910793
• Log P: 1.4964284
• Molar Refractivity: 50.2248 cm^3
• Polarizability: 18.152205 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.472

Product Information

• Purity: 95%