4-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]benzonitrile

C16H23N2O3P — CID 53468355

IUPAC4-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]benzonitrile
SMILESCCOP(=O)(OCC)C1CCCN1Cc1ccc(C#N)cc1
InChIInChI=1S/C16H23N2O3P/c1-3-20-22(19,21-4-2)16-6-5-11-18(16)13-15-9-7-14(12-17)8-10-15/h7-10,16H,3-6,11,13H2,1-2H3
InChIKeyBQYBIKMDXBQFEB-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.75
Rot. Bonds7

About 4-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]benzonitrile

4-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]benzonitrile (PubChem CID 53468355) has the molecular formula C16H23N2O3P and a molecular weight of 322.35 g/mol. Its IUPAC name is 4-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]benzonitrile
PubChem CID53468355
Molecular FormulaC16H23N2O3P
Molecular Weight322.35 g/mol
Exact Mass322.14
IUPAC Name4-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]benzonitrile
SMILESCCOP(=O)(OCC)C1CCCN1Cc1ccc(C#N)cc1
InChIInChI=1S/C16H23N2O3P/c1-3-20-22(19,21-4-2)16-6-5-11-18(16)13-15-9-7-14(12-17)8-10-15/h7-10,16H,3-6,11,13H2,1-2H3
InChIKeyBQYBIKMDXBQFEB-UHFFFAOYSA-N
XLogP3.75
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2-diethoxyphosphorylpyrrolidine
CID 12765070
4-[(2-cyclopentylpyrrolidin-1-yl)methyl]benzonitrile
CID 61073075
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
CID 43408270
4-[(2-aminopiperidin-1-yl)methyl]benzonitrile
CID 160592003
4-[[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 41415182
3-[1-[(4-cyanophenyl)methyl]pyrrolidin-2-yl]propanoic acid
CID 82183363
4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86319149
ethyl (3R)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 40800844
4-(1-benzylpyrrolidin-2-yl)benzonitrile
CID 164673724
4-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 113235336
4-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]benzonitrile
CID 52747724
4-diethoxyphosphorylbenzonitrile
CID 3613497

Frequently Asked Questions

What is the IUPAC name of 4-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]benzonitrile (CID 53468355) is 4-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]benzonitrile is CCOP(=O)(OCC)C1CCCN1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]benzonitrile?
The InChIKey is BQYBIKMDXBQFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N2O3P/c1-3-20-22(19,21-4-2)16-6-5-11-18(16)13-15-9-7-14(12-17)8-10-15/h7-10,16H,3-6,11,13H2,1-2H3.
What are the key properties of 4-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]benzonitrile?
4-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]benzonitrile has a molecular weight of 322.35 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 53468355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).