3-(aminomethyl)-N,N-dimethylbenzamide

• ChemBase ID: 255893
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C(=O)(c1cc(CN)ccc1)N(C)C
• Canonical SMILES: NCc1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C10H14N2O/c1-12(2)10(13)9-5-3-4-8(6-9)7-11/h3-6H,7,11H2,1-2H3
• InChIKey: WONKHTATCMFVOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N,N-dimethylbenzamide
• IUPAC Traditional name: 3-(aminomethyl)-N,N-dimethylbenzamide
• Synonyms: 3-(aminomethyl)-N,N-dimethylbenzamide

Database IDs

• CAS Number: 863548-47-4
• MDL Number: MFCD07186284
• PubChem SID: 164311803
• PubChem CID: 16773828

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5108922
• LogD (pH = 7.4): -1.2061026
• Log P: 0.3970067
• Molar Refractivity: 53.4032 cm^3
• Polarizability: 20.205133 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.441

Product Information

• Purity: 95%