5-amino-2-(propan-2-yloxy)benzonitrile

• ChemBase ID: 241187
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: c1(C#N)c(OC(C)C)ccc(c1)N
• Canonical SMILES: N#Cc1cc(N)ccc1OC(C)C
• InChI: InChI=1S/C10H12N2O/c1-7(2)13-10-4-3-9(12)5-8(10)6-11/h3-5,7H,12H2,1-2H3
• InChIKey: XJSKJJZBZSWZGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(propan-2-yloxy)benzonitrile
• IUPAC Traditional name: 5-amino-2-isopropoxybenzonitrile
• Synonyms: 5-amino-2-(propan-2-yloxy)benzonitrile

Database IDs

• MDL Number: MFCD14607512
• PubChem SID: 164297097
• PubChem CID: 61269200

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6102782
• LogD (pH = 7.4): 1.6160536
• Log P: 1.6161277
• Molar Refractivity: 52.1106 cm^3
• Polarizability: 19.4983 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 1.912

Product Information

• Purity: 95%