(2-aminoethyl)bis(pyridin-4-ylmethyl)amine

• ChemBase ID: 680330
• Molecular Formular: C14H18N4
• Molecular Mass: 242.31952
• Monoisotopic Mass: 242.1531466
• SMILES: N(Cc1ccncc1)(Cc1ccncc1)CCN
• Canonical SMILES: NCCN(Cc1ccncc1)Cc1ccncc1
• InChI: InChI=1S/C14H18N4/c15-5-10-18(11-13-1-6-16-7-2-13)12-14-3-8-17-9-4-14/h1-4,6-9H,5,10-12,15H2
• InChIKey: WLGZZWFPAJPJCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethyl)bis(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: (2-aminoethyl)bis(pyridin-4-ylmethyl)amine
• Synonyms: N,N-bis(pyridin-4-ylmethyl)ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Polarizability: 28.561172 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9507356
• LogD (pH = 7.4): -1.5477964
• Log P: 0.40678704
• Molar Refractivity: 72.8493 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 0.02
• LOG S: 0.62