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

• ChemBase ID: 124827
• Molecular Formular: C12H19N3O
• Molecular Mass: 221.29876
• Monoisotopic Mass: 221.15281224
• SMILES: C(=O)(c1cc(N)ccc1)NCCCN(C)C
• Canonical SMILES: CN(CCCNC(=O)c1cccc(c1)N)C
• InChI: InChI=1S/C12H19N3O/c1-15(2)8-4-7-14-12(16)10-5-3-6-11(13)9-10/h3,5-6,9H,4,7-8,13H2,1-2H3,(H,14,16)
• InChIKey: QXBMROQQUFZCEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219180
• PubChem CID: 16782791

CALCULATED PROPERTIES

• Acid pKa: 15.149288
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0288153
• LogD (pH = 7.4): -1.5954334
• Log P: 0.2972405
• Molar Refractivity: 67.618 cm^3
• Polarizability: 25.03315 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true