3-({[2-(dimethylamino)ethyl]amino}methyl)benzonitrile

• ChemBase ID: 265512
• Molecular Formular: C12H17N3
• Molecular Mass: 203.28348
• Monoisotopic Mass: 203.14224756
• SMILES: N#Cc1cc(CNCCN(C)C)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CNCCN(C)C
• InChI: InChI=1S/C12H17N3/c1-15(2)7-6-14-10-12-5-3-4-11(8-12)9-13/h3-5,8,14H,6-7,10H2,1-2H3
• InChIKey: VWZGCQDSOZNZQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(dimethylamino)ethyl]amino}methyl)benzonitrile
• IUPAC Traditional name: 3-({[2-(dimethylamino)ethyl]amino}methyl)benzonitrile
• Synonyms: 3-({[2-(dimethylamino)ethyl]amino}methyl)benzonitrile

Database IDs

• MDL Number: MFCD09742422
• PubChem SID: 164321422
• PubChem CID: 16795600

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8780527
• LogD (pH = 7.4): -0.4459088
• Log P: 1.4063354
• Molar Refractivity: 63.0467 cm^3
• Polarizability: 24.44436 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.323

Product Information

• Purity: 95%