3-amino-4-(ethylamino)benzonitrile

• ChemBase ID: 279219
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: N#Cc1cc(c(cc1)NCC)N
• Canonical SMILES: CCNc1ccc(cc1N)C#N
• InChI: InChI=1S/C9H11N3/c1-2-12-9-4-3-7(6-10)5-8(9)11/h3-5,12H,2,11H2,1H3
• InChIKey: WHLUSMYQBHWGSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(ethylamino)benzonitrile
• IUPAC Traditional name: 3-amino-4-(ethylamino)benzonitrile
• Synonyms: 3-amino-4-(ethylamino)benzonitrile

Database IDs

• MDL Number: MFCD00643263
• PubChem SID: 164335129
• PubChem CID: 3846292

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.82864934
• LogD (pH = 7.4): 0.8299851
• Log P: 0.8300021
• Molar Refractivity: 51.4224 cm^3
• Polarizability: 18.120644 Å^3
• Polar Surface Area: 61.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.273

Product Information

• Purity: 95%