3-(1-aminoethyl)benzonitrile

• ChemBase ID: 269397
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: N#Cc1cc(C(N)C)ccc1
• Canonical SMILES: N#Cc1cccc(c1)C(N)C
• InChI: InChI=1S/C9H10N2/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5,7H,11H2,1H3
• InChIKey: UTDRNGQVIRUPOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-aminoethyl)benzonitrile
• IUPAC Traditional name: 3-(1-aminoethyl)benzonitrile
• Synonyms: 3-(1-aminoethyl)benzonitrile

Database IDs

• MDL Number: MFCD12048769
• PubChem SID: 164325307
• PubChem CID: 15282287

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6222214
• LogD (pH = 7.4): -0.73436445
• Log P: 1.3716855
• Molar Refractivity: 44.6718 cm^3
• Polarizability: 17.384668 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.836

Product Information

• Purity: 95%