3-(aminomethyl)-N-[2-(dimethylamino)ethyl]benzamide

• ChemBase ID: 269316
• Molecular Formular: C12H19N3O
• Molecular Mass: 221.29876
• Monoisotopic Mass: 221.15281224
• SMILES: C(=O)(c1cc(CN)ccc1)NCCN(C)C
• Canonical SMILES: NCc1cccc(c1)C(=O)NCCN(C)C
• InChI: InChI=1S/C12H19N3O/c1-15(2)7-6-14-12(16)11-5-3-4-10(8-11)9-13/h3-5,8H,6-7,9,13H2,1-2H3,(H,14,16)
• InChIKey: LCPVXBFIGZXBDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N-[2-(dimethylamino)ethyl]benzamide
• IUPAC Traditional name: 3-(aminomethyl)-N-[2-(dimethylamino)ethyl]benzamide
• Synonyms: 3-(aminomethyl)-N-[2-(dimethylamino)ethyl]benzamide

Database IDs

• MDL Number: MFCD09044372
• PubChem SID: 164325226
• PubChem CID: 16772066

CALCULATED PROPERTIES

• Acid pKa: 14.876183
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.603719
• LogD (pH = 7.4): -2.5514393
• Log P: 0.19197513
• Molar Refractivity: 66.5256 cm^3
• Polarizability: 25.417875 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.224

Product Information

• Purity: 95%