3-amino-4-(propylamino)benzonitrile

• ChemBase ID: 279211
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: N#Cc1cc(c(cc1)NCCC)N
• Canonical SMILES: CCCNc1ccc(cc1N)C#N
• InChI: InChI=1S/C10H13N3/c1-2-5-13-10-4-3-8(7-11)6-9(10)12/h3-4,6,13H,2,5,12H2,1H3
• InChIKey: UUAJSFGUPHJSFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12189559
• PubChem SID: 164335121
• PubChem CID: 22380299

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.350937
• LogD (pH = 7.4): 1.3525045
• Log P: 1.3525245
• Molar Refractivity: 55.9464 cm^3
• Polarizability: 19.9643 Å^3
• Polar Surface Area: 61.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.802

Product Information

• Purity: 95%