4-[[[(2S)-butan-2-yl]-methyl-azaniumyl]methyl]benzoate

Systemtic Name: 4-[[[(2S)-butan-2-yl]-methyl-azaniumyl]methyl]benzoate Openeye Name: 4-[[methyl-[(1S)-1-methylpropyl]ammonio]methyl]benzoate CAS Name: 4-[[[(2S)-butan-2-yl]-methylammonio]methyl]benzoate IUPAC Name: 4-[[[(2S)-butan-2-yl]-methylazaniumyl]methyl]benzoate Traditional Name: 4-[[methyl-[(1S)-1-methylpropyl]ammonio]methyl]benzoate Formula: C13H19NO2 MolecularWeight: 221.29546

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)[NH+](C)CC1=CC=C(C=C1)C(=O)[O-]

Isomeric SMILES

CC[C@H](C)[NH+](C)CC1=CC=C(C=C1)C(=O)[O-]

InChI

InChI=1S/C13H19NO2/c1-4-10(2)14(3)9-11-5-7-12(8-6-11)13(15)16/h5-8,10H,4,9H2,1-3H3,(H,15,16)/t10-/m0/s1