3-(aminomethyl)-N-propylbenzamide

• ChemBase ID: 258974
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: C(=O)(c1cc(CN)ccc1)NCCC
• Canonical SMILES: CCCNC(=O)c1cccc(c1)CN
• InChI: InChI=1S/C11H16N2O/c1-2-6-13-11(14)10-5-3-4-9(7-10)8-12/h3-5,7H,2,6,8,12H2,1H3,(H,13,14)
• InChIKey: FDZOGUWYAAPRKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09049448
• PubChem SID: 164314884
• PubChem CID: 16776994

CALCULATED PROPERTIES

• Acid pKa: 14.894025
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8556767
• LogD (pH = 7.4): -0.5520958
• Log P: 1.052661
• Molar Refractivity: 57.7791 cm^3
• Polarizability: 22.04886 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.871

Product Information

• Purity: 95%