N-(3-aminopropyl)aniline

• ChemBase ID: 123479
• Molecular Formular: C9H14N2
• Molecular Mass: 150.22086
• Monoisotopic Mass: 150.11569846
• SMILES: N(c1ccccc1)CCCN
• Canonical SMILES: NCCCNc1ccccc1
• InChI: InChI=1S/C9H14N2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,11H,4,7-8,10H2
• InChIKey: DOSWHECVUKBMCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)aniline
• IUPAC Traditional name: 1,3-propanediamine, N-phenyl-
• Synonyms: N1-phenylpropane-1,3-diamine; N-(3-aminopropyl)aniline

Database IDs

• MDL Number: MFCD00047968
• PubChem SID: 162217832
• PubChem CID: 427260

CALCULATED PROPERTIES

• Polarizability: 18.554346 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3383214
• LogD (pH = 7.4): -1.6164488
• Log P: 0.7089999
• Molar Refractivity: 49.067 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.326

Product Information

• Purity: 95%