2-{1-[(pyridin-3-ylmethyl)amino]ethyl}aniline

• ChemBase ID: 36148
• Molecular Formular: C14H17N3
• Molecular Mass: 227.30488
• Monoisotopic Mass: 227.14224756
• SMILES: c1(c(N)cccc1)C(NCc1cnccc1)C
• Canonical SMILES: CC(c1ccccc1N)NCc1cccnc1
• InChI: InChI=1S/C14H17N3/c1-11(13-6-2-3-7-14(13)15)17-10-12-5-4-8-16-9-12/h2-9,11,17H,10,15H2,1H3
• InChIKey: XUBSZHCJGKWUBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(pyridin-3-ylmethyl)amino]ethyl}aniline
• IUPAC Traditional name: 2-{1-[(pyridin-3-ylmethyl)amino]ethyl}aniline
• Synonyms: [1-(2-Aminophenyl)ethyl](pyridin-3-ylmethyl)amine

Database IDs

• MDL Number: MFCD12027501
• PubChem SID: 160999455
• PubChem CID: 25219886

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2001884
• LogD (pH = 7.4): 0.46523392
• Log P: 1.6260444
• Molar Refractivity: 70.8809 cm^3
• Polarizability: 27.246334 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false