(prop-2-en-1-yl)(pyridin-3-ylmethyl)amine

• ChemBase ID: 312469
• Molecular Formular: C9H12N2
• Molecular Mass: 148.20498
• Monoisotopic Mass: 148.10004839
• SMILES: n1cc(CNCC=C)ccc1
• Canonical SMILES: C=CCNCc1cccnc1
• InChI: InChI=1S/C9H12N2/c1-2-5-10-7-9-4-3-6-11-8-9/h2-4,6,8,10H,1,5,7H2
• InChIKey: XDFBNOXCMYOAPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (prop-2-en-1-yl)(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: prop-2-en-1-yl(pyridin-3-ylmethyl)amine
• Synonyms: N-(3-pyridinylmethyl)-2-propen-1-amine

Database IDs

• CAS Number: 873407-11-5
• MDL Number: MFCD07406235

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8378217
• LogD (pH = 7.4): -0.20542827
• Log P: 1.0451721
• Molar Refractivity: 46.3118 cm^3
• Polarizability: 18.110199 Å^3
• Polar Surface Area: 24.92 Å^2