1-Phthalancarbonitrile, 3,3-dimethyl-1-(3-(dimethylamino)propyl)-, hydrochloride

HCID 211009

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Basic information

CAS: 22048-46-0
Standard SMILES: CN(C)CCCC1(C#N)OC(C)(C)c2ccccc21.Cl
InChIKey: FNOSUJFRAIULDU-UHFFFAOYSA-N
Molecular formula: C16H23ClN2O
Average molar mass: 294.82 g/mol
Monoisotopic mass: 294.1498911

Names & identifiers

Preferred name: 1-Phthalancarbonitrile, 3,3-dimethyl-1-(3-(dimethylamino)propyl)-, hydrochloride
IUPAC: 1-[3-(dimethylamino)propyl]-3,3-dimethyl-2-benzofuran-1-carbonitrile;hydrochloride

Names & synonyms

LU 3-092 hydrochloride22048-46-03,3-Dimethyl-1-(3-(dimethylamino)propyl)-1-phthalancarbonitrile hydrochloride1-Isobenzofurancarbonitrile, 1,3-dihydro-3,3-dimethyl-1-(3-(dimethylamino)propyl)-, HCl1-Phthalancarbonitrile, 3,3-dimethyl-1-(3-(dimethylamino)propyl)-, hydrochlorideRefChem:233298DTXSID909446661-[3-(Dimethylamino)propyl]-3,3-dimethyl-1,3-dihydro-2-benzofuran-1-carbonitrile--hydrogen chloride (1/1)

Database identifiers

CAS: 22048-46-0
PubChem CID: 211009
DTXSID: DTXSID90944666

Properties

Computed structural properties

Topological polar surface area: 36.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 20
Formal charge: 0
Complexity: 368

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