2-amino-N-[3-(dimethylamino)propyl]benzamide

• ChemBase ID: 60739
• Molecular Formular: C12H19N3O
• Molecular Mass: 221.29876
• Monoisotopic Mass: 221.15281224
• SMILES: c1(C(=O)NCCCN(C)C)c(N)cccc1
• Canonical SMILES: CN(CCCNC(=O)c1ccccc1N)C
• InChI: InChI=1S/C12H19N3O/c1-15(2)9-5-8-14-12(16)10-6-3-4-7-11(10)13/h3-4,6-7H,5,8-9,13H2,1-2H3,(H,14,16)
• InChIKey: HIVRPVGZEWAITM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[3-(dimethylamino)propyl]benzamide
• IUPAC Traditional name: 2-amino-N-[3-(dimethylamino)propyl]benzamide
• Synonyms: 2-Amino-N-[3-(dimethylamino)propyl]benzamide; 2-amino-N-(3-(dimethylamino)propyl)benzamide

Database IDs

• MDL Number: MFCD09186202
• PubChem SID: 162026480
• PubChem CID: 121271

CALCULATED PROPERTIES

• Acid pKa: 15.412476
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3777404
• LogD (pH = 7.4): -0.94541985
• Log P: 0.9472405
• Molar Refractivity: 67.618 cm^3
• Polarizability: 25.034224 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false