3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C13H27N2O2P — CID 46852394

IUPAC3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCCCCOP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C13H27N2O2P/c1-6-7-10-16-18(17-11-8-9-14)15(12(2)3)13(4)5/h12-13H,6-8,10-11H2,1-5H3
InChIKeyIICOXFTVYLVMBH-UHFFFAOYSA-N
MW274.34 g/mol
LogP4.08
Rot. Bonds10

About 3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 46852394) has the molecular formula C13H27N2O2P and a molecular weight of 274.34 g/mol. Its IUPAC name is 3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID46852394
Molecular FormulaC13H27N2O2P
Molecular Weight274.34 g/mol
Exact Mass274.18
IUPAC Name3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCCCCOP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C13H27N2O2P/c1-6-7-10-16-18(17-11-8-9-14)15(12(2)3)13(4)5/h12-13H,6-8,10-11H2,1-5H3
InChIKeyIICOXFTVYLVMBH-UHFFFAOYSA-N
XLogP4.08
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile
CID 76660393
3-[2,2-dioctadecylicosoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 102131459
3-[2-(dimethylamino)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88576258
3-[[di(propan-2-yl)amino]-prop-2-ynoxyphosphanyl]oxypropanenitrile
CID 166792181
3-[2-deuterioethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88572187
3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxypropanenitrile;methylhydrazine
CID 170783738
3-[3-cyclopenta-1,3-dien-1-ylpropoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 12067689
N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-2-methylprop-2-enamide
CID 56960783
N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(icosanoylamino)propyl]icosanamide
CID 164929631
N-[hexoxy(methoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 59518293
3-[6-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 89433338
3-[[di(propan-2-yl)amino]-[3-methyl-3-(3-methylbutoxy)butoxy]phosphanyl]oxypropanenitrile;ethane
CID 170645688

Frequently Asked Questions

What is the IUPAC name of 3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 46852394) is 3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is CCCCOP(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of 3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is IICOXFTVYLVMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N2O2P/c1-6-7-10-16-18(17-11-8-9-14)15(12(2)3)13(4)5/h12-13H,6-8,10-11H2,1-5H3.
What are the key properties of 3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 274.34 g/mol, XLogP of 4.08, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 46852394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).