2-(benzhydrylideneamino)butanenitrile

C17H16N2 — CID 24977176

IUPAC2-(benzhydrylideneamino)butanenitrile
SMILESCCC(C#N)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16N2/c1-2-16(13-18)19-17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16H,2H2,1H3
InChIKeyZWHLAQIBBUXVGM-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.83
Rot. Bonds4

About 2-(benzhydrylideneamino)butanenitrile

2-(benzhydrylideneamino)butanenitrile (PubChem CID 24977176) has the molecular formula C17H16N2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)butanenitrile.

Molecular Properties

Compound Name2-(benzhydrylideneamino)butanenitrile
PubChem CID24977176
Molecular FormulaC17H16N2
Molecular Weight248.33 g/mol
Exact Mass248.13
IUPAC Name2-(benzhydrylideneamino)butanenitrile
SMILESCCC(C#N)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16N2/c1-2-16(13-18)19-17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16H,2H2,1H3
InChIKeyZWHLAQIBBUXVGM-UHFFFAOYSA-N
XLogP3.83
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(benzhydrylideneamino)-4,4,4-trifluorobutanenitrile
CID 170357738
2-(benzhydrylideneamino)-5-oxopentanenitrile
CID 71319783
(E)-2-(benzhydrylideneamino)-5-dimethoxyphosphorylpent-4-enenitrile
CID 5324043
2-(benzhydrylideneamino)-3-quinolin-4-ylpropanenitrile
CID 23499212
2-(benzhydrylideneamino)-3-(5-bromo-3-fluoro-2-pyridinyl)propanenitrile
CID 170711276
methyl 2-[3-(benzhydrylideneamino)-3-cyanopropoxy]benzoate
CID 18316689
2-(benzhydrylideneamino)-2-(2-methylphenyl)acetonitrile
CID 14591087
2-(benzhydrylideneamino)butanoate
CID 23167400
(2R,4S)-4-(benzhydrylideneamino)-4-diethoxyphosphoryl-2-methylbutanenitrile
CID 53349146
methyl 5-[2-(benzhydrylideneamino)-2-cyanoethyl]-2-bromo-4-fluorobenzoate
CID 90430428
2-(benzhydrylideneamino)-3-(6-chloro-2-oxo-1H-quinolin-3-yl)propanenitrile
CID 170631876
(benzhydrylideneamino)-triphenylphosphanium
CID 5257506

Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)butanenitrile?
The IUPAC name of 2-(benzhydrylideneamino)butanenitrile (CID 24977176) is 2-(benzhydrylideneamino)butanenitrile.
What is the SMILES notation for 2-(benzhydrylideneamino)butanenitrile?
The canonical SMILES for 2-(benzhydrylideneamino)butanenitrile is CCC(C#N)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(benzhydrylideneamino)butanenitrile?
The InChIKey is ZWHLAQIBBUXVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2/c1-2-16(13-18)19-17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16H,2H2,1H3.
What are the key properties of 2-(benzhydrylideneamino)butanenitrile?
2-(benzhydrylideneamino)butanenitrile has a molecular weight of 248.33 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)butanenitrile is sourced from PubChem (CID 24977176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).