1-Naphthaleneacetonitrile, alpha-(2-(N-benzyl-N-methylamino)ethyl)-

HCID 14711

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Basic information

CAS: 1240-16-0
Standard SMILES: CN(CCC(C#N)c1cccc2ccccc12)Cc1ccccc1
InChIKey: BFQMJUKUPCJANE-UHFFFAOYSA-N
Molecular formula: C22H22N2
Average molar mass: 314.4 g/mol
Monoisotopic mass: 314.17829871

Names & identifiers

Preferred name: 1-Naphthaleneacetonitrile, alpha-(2-(N-benzyl-N-methylamino)ethyl)-
IUPAC: 4-[benzyl(methyl)amino]-2-naphthalen-1-ylbutanenitrile
English name: α-[2-[Benzyl(methyl)amino]ethyl]-1-naphthaleneacetonitrile
Molecular formula: C22H22N2
Molecular weight: 314.42348

Names & synonyms

BRN 21525181240-16-0alpha-(2-(N-Benzyl-N-methylamino)ethyl)-1-naphthaleneacetonitrile1-NAPHTHALENEACETONITRILE, alpha-(2-(N-BENZYL-N-METHYLAMINO)ETHYL)-RefChem:2322224-[benzyl(methyl)amino]-2-naphthalen-1-ylbutanenitrilealpha-[2-[Benzyl(methyl)amino]ethyl]-1-naphthaleneacetonitrile4-[benzyl(methyl)amino]-2-(naphthalen-1-yl)butanenitrileDTXSID20924678α-[2-[Benzyl(methyl)amino]ethyl]-1-naphthaleneacetonitrile1-Naphthaleneacetonitrile, α-[2-[methyl(phenylmethyl)amino]ethyl]-

Database identifiers

CAS: 1240-16-0
PubChem CID: 14711
DTXSID: DTXSID20924678
Nikkaji: J40.618J

Properties

Computed structural properties

XLogP: 4.8
Topological polar surface area: 27 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 6
Heavy atoms: 24
Formal charge: 0
Complexity: 417

Physicochemical properties

Boiling point: 480.4 · 480.4±40.0 °C(Predicted)
Density: 1.105 · 1.105±0.06 g/cm3(Predicted)
pka: 8.1 · 8.10±0.50(Predicted)

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