3-amino-4-(propan-2-yloxy)benzonitrile

• ChemBase ID: 262833
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N#Cc1cc(c(OC(C)C)cc1)N
• Canonical SMILES: N#Cc1ccc(c(c1)N)OC(C)C
• InChI: InChI=1S/C10H12N2O/c1-7(2)13-10-4-3-8(6-11)5-9(10)12/h3-5,7H,12H2,1-2H3
• InChIKey: OVRYGMBCMISUCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(propan-2-yloxy)benzonitrile
• IUPAC Traditional name: 3-amino-4-isopropoxybenzonitrile
• Synonyms: 3-amino-4-(propan-2-yloxy)benzonitrile

Database IDs

• MDL Number: MFCD12189633
• PubChem SID: 164318743
• PubChem CID: 43518279

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6153234
• LogD (pH = 7.4): 1.6161176
• Log P: 1.6161277
• Molar Refractivity: 52.1106 cm^3
• Polarizability: 19.497587 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.092

Product Information

• Purity: 95%