4-amino-N-[2-(dimethylamino)ethyl]benzamide

• ChemBase ID: 51129
• Molecular Formular: C11H17N3O
• Molecular Mass: 207.27218
• Monoisotopic Mass: 207.13716218
• SMILES: C(=O)(c1ccc(N)cc1)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(cc1)N)C
• InChI: InChI=1S/C11H17N3O/c1-14(2)8-7-13-11(15)9-3-5-10(12)6-4-9/h3-6H,7-8,12H2,1-2H3,(H,13,15)
• InChIKey: AOXIUIPADQFJLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-[2-(dimethylamino)ethyl]benzamide
• IUPAC Traditional name: 4-amino-N-[2-(dimethylamino)ethyl]benzamide
• Synonyms: 4-amino-N-(2-(dimethylamino)ethyl)benzamide; 4-Amino-N-[2-(dimethylamino)ethyl]benzamide

Database IDs

• CAS Number: 188758-93-2
• MDL Number: MFCD01666732
• PubChem SID: 162055892
• PubChem CID: 428214

CALCULATED PROPERTIES

• Acid pKa: 15.75158
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6533713
• LogD (pH = 7.4): -0.901958
• Log P: 0.23728074
• Molar Refractivity: 62.7526 cm^3
• Polarizability: 23.19009 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 0.365

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%