4-(butylamino)-1-(phenylmethyl)piperidine-4-carbonitrile hydrate

Systemtic Name: 4-(butylamino)-1-(phenylmethyl)piperidine-4-carbonitrile hydrate Openeye Name: 1-benzyl-4-(butylamino)piperidine-4-carbonitrile hydrate CAS Name: 4-(butylamino)-1-(phenylmethyl)-4-piperidinecarbonitrile hydrate IUPAC Name: 1-benzyl-4-(butylamino)piperidine-4-carbonitrile hydrate Traditional Name: 1-benzyl-4-(butylamino)isonipecotonitrile hydrate Formula: C17H27N3O MolecularWeight: 289.41578

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCNC1(CCN(CC1)CC2=CC=CC=C2)C#N.O

Isomeric SMILES

CCCCNC1(CCN(CC1)CC2=CC=CC=C2)C#N.O

InChI

InChI=1S/C17H25N3.H2O/c1-2-3-11-19-17(15-18)9-12-20(13-10-17)14-16-7-5-4-6-8-16;/h4-8,19H,2-3,9-14H2,1H3;1H2