3-(aminomethyl)-N-benzyl-N-ethylpyridin-2-amine

• ChemBase ID: 48453
• Molecular Formular: C15H19N3
• Molecular Mass: 241.33146
• Monoisotopic Mass: 241.15789762
• SMILES: c1(N(Cc2ccccc2)CC)c(CN)cccn1
• Canonical SMILES: CCN(c1ncccc1CN)Cc1ccccc1
• InChI: InChI=1S/C15H19N3/c1-2-18(12-13-7-4-3-5-8-13)15-14(11-16)9-6-10-17-15/h3-10H,2,11-12,16H2,1H3
• InChIKey: WZTSTMNHSSARSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N-benzyl-N-ethylpyridin-2-amine
• IUPAC Traditional name: 3-(aminomethyl)-N-benzyl-N-ethylpyridin-2-amine
• Synonyms: N-[3-(Aminomethyl)-2-pyridinyl]-N-benzyl-N-ethylamine

Database IDs

• MDL Number: MFCD10692867
• PubChem SID: 162053216
• PubChem CID: 43126013

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19427536
• LogD (pH = 7.4): 1.3192912
• Log P: 2.6651242
• Molar Refractivity: 76.4778 cm^3
• Polarizability: 29.091722 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false