4-(1-aminoethyl)-2-methylbenzonitrile

• ChemBase ID: 248882
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: N#Cc1c(cc(cc1)C(N)C)C
• Canonical SMILES: N#Cc1ccc(cc1C)C(N)C
• InChI: InChI=1S/C10H12N2/c1-7-5-9(8(2)12)3-4-10(7)6-11/h3-5,8H,12H2,1-2H3
• InChIKey: YMRJNHRMERBWPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-aminoethyl)-2-methylbenzonitrile
• IUPAC Traditional name: 4-(1-aminoethyl)-2-methylbenzonitrile
• Synonyms: 4-(1-aminoethyl)-2-methylbenzonitrile

Database IDs

• MDL Number: MFCD18706389
• PubChem SID: 164304792
• PubChem CID: 55282816

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1181389
• LogD (pH = 7.4): -0.32671678
• Log P: 1.8851068
• Molar Refractivity: 49.713 cm^3
• Polarizability: 19.151838 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.475

Product Information

• Purity: 95%