2-(1-diphenylphosphorylbutyl)propanedinitrile

C19H19N2OP — CID 71423566

IUPAC2-(1-diphenylphosphorylbutyl)propanedinitrile
SMILESCCCC(C(C#N)C#N)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19N2OP/c1-2-9-19(16(14-20)15-21)23(22,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,16,19H,2,9H2,1H3
InChIKeyMWXILXRYRXSZKJ-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.83
Rot. Bonds6

About 2-(1-diphenylphosphorylbutyl)propanedinitrile

2-(1-diphenylphosphorylbutyl)propanedinitrile (PubChem CID 71423566) has the molecular formula C19H19N2OP and a molecular weight of 322.35 g/mol. Its IUPAC name is 2-(1-diphenylphosphorylbutyl)propanedinitrile.

Molecular Properties

Compound Name2-(1-diphenylphosphorylbutyl)propanedinitrile
PubChem CID71423566
Molecular FormulaC19H19N2OP
Molecular Weight322.35 g/mol
Exact Mass322.12
IUPAC Name2-(1-diphenylphosphorylbutyl)propanedinitrile
SMILESCCCC(C(C#N)C#N)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19N2OP/c1-2-9-19(16(14-20)15-21)23(22,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,16,19H,2,9H2,1H3
InChIKeyMWXILXRYRXSZKJ-UHFFFAOYSA-N
XLogP3.83
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(1-diphenylphosphorylbutyl)hydroxylamine
CID 175479837
[(1S)-1-diphenylphosphorylbutyl]-ethyl-diphenylphosphanium
CID 98526281
4-(1-diphenylphosphorylbutyl)morpholine
CID 86180321
2-[(N-phenylanilino)methyl]pentanenitrile
CID 10923420
N-(1-diphenylphosphorylbutyl)-4-methylbenzenesulfonamide
CID 21427381
ethyl 2-diphenylphosphorylbutanoate
CID 3289808
[ethyl(fluoro)phosphoryl]benzene
CID 23415746
1,1'-biphenyl;butanenitrile;phosphoric acid
CID 174529193
diphenylphosphinate;trihexyl(methyl)phosphanium
CID 18979396
1-[ethylsulfanyl(phenyl)phosphoryl]butan-1-ol
CID 13048789
4-(butylamino)-4-diphenylphosphorylbutan-1-ol
CID 162408899
(2R)-N-diphenylphosphoryl-1-phenylpentan-2-amine
CID 14934133

Frequently Asked Questions

What is the IUPAC name of 2-(1-diphenylphosphorylbutyl)propanedinitrile?
The IUPAC name of 2-(1-diphenylphosphorylbutyl)propanedinitrile (CID 71423566) is 2-(1-diphenylphosphorylbutyl)propanedinitrile.
What is the SMILES notation for 2-(1-diphenylphosphorylbutyl)propanedinitrile?
The canonical SMILES for 2-(1-diphenylphosphorylbutyl)propanedinitrile is CCCC(C(C#N)C#N)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(1-diphenylphosphorylbutyl)propanedinitrile?
The InChIKey is MWXILXRYRXSZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N2OP/c1-2-9-19(16(14-20)15-21)23(22,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,16,19H,2,9H2,1H3.
What are the key properties of 2-(1-diphenylphosphorylbutyl)propanedinitrile?
2-(1-diphenylphosphorylbutyl)propanedinitrile has a molecular weight of 322.35 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-diphenylphosphorylbutyl)propanedinitrile is sourced from PubChem (CID 71423566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).