4-amino-1-methyl-1,2,5,6-tetrahydropyridine-3-carbonitrile

• ChemBase ID: 121103
• Molecular Formular: C7H11N3
• Molecular Mass: 137.18234
• Monoisotopic Mass: 137.09529737
• SMILES: C1(=C(CCN(C1)C)N)C#N
• Canonical SMILES: CN1CC(=C(CC1)N)C#N
• InChI: InChI=1S/C7H11N3/c1-10-3-2-7(9)6(4-8)5-10/h2-3,5,9H2,1H3
• InChIKey: ATXVSWXONNFECZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-methyl-1,2,5,6-tetrahydropyridine-3-carbonitrile
• IUPAC Traditional name: 4-amino-1-methyl-5,6-dihydro-2H-pyridine-3-carbonitrile
• Synonyms: 4-amino-1-methyl-1,2,5,6-tetrahydropyridine-3-carbonitrile

Database IDs

• PubChem SID: 162215456
• PubChem CID: 671959

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0306058
• LogD (pH = 7.4): -1.087935
• Log P: -1.0425385
• Molar Refractivity: 41.7314 cm^3
• Polarizability: 15.156487 Å^3
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true