N-[(3-aminophenyl)methyl]-N-ethylpyridine-3-carboxamide

• ChemBase ID: 243871
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: C(=O)(N(Cc1cc(N)ccc1)CC)c1cnccc1
• Canonical SMILES: CCN(C(=O)c1cccnc1)Cc1cccc(c1)N
• InChI: InChI=1S/C15H17N3O/c1-2-18(11-12-5-3-7-14(16)9-12)15(19)13-6-4-8-17-10-13/h3-10H,2,11,16H2,1H3
• InChIKey: TZZPDEGTEXBSAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-aminophenyl)methyl]-N-ethylpyridine-3-carboxamide
• IUPAC Traditional name: N-[(3-aminophenyl)methyl]-N-ethylpyridine-3-carboxamide
• Synonyms: N-[(3-aminophenyl)methyl]-N-ethylpyridine-3-carboxamide

Database IDs

• MDL Number: MFCD12579089
• PubChem SID: 164299781
• PubChem CID: 43459019

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2854859
• LogD (pH = 7.4): 1.305659
• Log P: 1.305921
• Molar Refractivity: 76.8345 cm^3
• Polarizability: 28.519087 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.996

Product Information

• Purity: 95%