3-(piperidin-1-ylmethyl)benzene-1-carboximidamide

• ChemBase ID: 264355
• Molecular Formular: C13H19N3
• Molecular Mass: 217.31006
• Monoisotopic Mass: 217.15789762
• SMILES: C(=N)(c1cc(CN2CCCCC2)ccc1)N
• Canonical SMILES: NC(=N)c1cccc(c1)CN1CCCCC1
• InChI: InChI=1S/C13H19N3/c14-13(15)12-6-4-5-11(9-12)10-16-7-2-1-3-8-16/h4-6,9H,1-3,7-8,10H2,(H3,14,15)
• InChIKey: SSYQUUOYPACNDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-1-ylmethyl)benzene-1-carboximidamide
• IUPAC Traditional name: 3-(piperidin-1-ylmethyl)benzenecarboximidamide
• Synonyms: 3-(piperidin-1-ylmethyl)benzene-1-carboximidamide

Database IDs

• MDL Number: MFCD09942650
• PubChem SID: 164320265
• PubChem CID: 24703420

CALCULATED PROPERTIES

• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7492378
• LogD (pH = 7.4): -2.0308297
• Log P: 1.6854771
• Molar Refractivity: 78.4152 cm^3
• Polarizability: 25.88326 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.672

Product Information

• Purity: 95%