4-(2-aminopropan-2-yl)benzonitrile

• ChemBase ID: 52932
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: c1(ccc(cc1)C(C)(N)C)C#N
• Canonical SMILES: N#Cc1ccc(cc1)C(N)(C)C
• InChI: InChI=1S/C10H12N2/c1-10(2,12)9-5-3-8(7-11)4-6-9/h3-6H,12H2,1-2H3
• InChIKey: OOSCSCBYFWCCDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminopropan-2-yl)benzonitrile
• IUPAC Traditional name: 4-(2-aminopropan-2-yl)benzonitrile
• Synonyms: 4-(2-Aminopropan-2-yl)benzonitrile

Database IDs

• CAS Number: 130416-46-5
• MDL Number: MFCD13189643
• PubChem SID: 162057695
• PubChem CID: 15754147

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3612742
• LogD (pH = 7.4): -0.7133026
• Log P: 1.6522621
• Molar Refractivity: 49.31 cm^3
• Polarizability: 19.230682 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%