[2-(dimethylamino)ethyl][1-(pyridin-4-yl)ethyl]amine

• ChemBase ID: 57387
• Molecular Formular: C11H19N3
• Molecular Mass: 193.28866
• Monoisotopic Mass: 193.15789762
• SMILES: c1nccc(c1)C(NCCN(C)C)C
• Canonical SMILES: CC(c1ccncc1)NCCN(C)C
• InChI: InChI=1S/C11H19N3/c1-10(13-8-9-14(2)3)11-4-6-12-7-5-11/h4-7,10,13H,8-9H2,1-3H3
• InChIKey: NJKLDKVSRPAXMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(dimethylamino)ethyl][1-(pyridin-4-yl)ethyl]amine
• IUPAC Traditional name: [2-(dimethylamino)ethyl][1-(pyridin-4-yl)ethyl]amine
• Synonyms: N,N-Dimethyl-N'-(1-pyridin-4-ylethyl)ethane-1,2-diamine

Database IDs

• CAS Number: 136469-85-7
• MDL Number: MFCD09049827
• PubChem SID: 162062150
• PubChem CID: 15725252

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5319004
• LogD (pH = 7.4): -1.0851655
• Log P: 0.74914175
• Molar Refractivity: 59.587 cm^3
• Polarizability: 23.555254 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false