3-[3-deuteriooxypropoxy-[methyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C10H21N2O3P — CID 118027067

IUPAC3-[3-deuteriooxypropoxy-[methyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILES[2H]OCCCOP(OCCC#N)N(C)C(C)C
InChIInChI=1S/C10H21N2O3P/c1-10(2)12(3)16(14-8-4-6-11)15-9-5-7-13/h10,13H,4-5,7-9H2,1-3H3/i13D
InChIKeyGPSPMPMYZLBJRP-YSOHJTORSA-N
MW249.27 g/mol
LogP1.88
Rot. Bonds10

About 3-[3-deuteriooxypropoxy-[methyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[3-deuteriooxypropoxy-[methyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 118027067) has the molecular formula C10H21N2O3P and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-[3-deuteriooxypropoxy-[methyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[3-deuteriooxypropoxy-[methyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID118027067
Molecular FormulaC10H21N2O3P
Molecular Weight249.27 g/mol
Exact Mass249.14
IUPAC Name3-[3-deuteriooxypropoxy-[methyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILES[2H]OCCCOP(OCCC#N)N(C)C(C)C
InChIInChI=1S/C10H21N2O3P/c1-10(2)12(3)16(14-8-4-6-11)15-9-5-7-13/h10,13H,4-5,7-9H2,1-3H3/i13D
InChIKeyGPSPMPMYZLBJRP-YSOHJTORSA-N
XLogP1.88
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 46852394
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]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile
CID 76660393
3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxypropanenitrile;methylhydrazine
CID 170783738
N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-2-methylprop-2-enamide
CID 56960783
16-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]hexadecyl acetate
CID 170630683
acetylene;2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;ethane
CID 170710647
3-bis[di(propan-2-yl)amino]phosphanyloxypropanenitrile;ethane;N-propan-2-ylpropan-2-amine
CID 170630587
N-chloro-(2-cyanoethoxy)-N-[di(propan-2-yl)amino]phosphonamidous acid
CID 54224854
3-[3-cyclopenta-1,3-dien-1-ylpropoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 12067689

Frequently Asked Questions

What is the IUPAC name of 3-[3-deuteriooxypropoxy-[methyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[3-deuteriooxypropoxy-[methyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 118027067) is 3-[3-deuteriooxypropoxy-[methyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[3-deuteriooxypropoxy-[methyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[3-deuteriooxypropoxy-[methyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile is [2H]OCCCOP(OCCC#N)N(C)C(C)C.
What is the InChIKey of 3-[3-deuteriooxypropoxy-[methyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is GPSPMPMYZLBJRP-YSOHJTORSA-N. The full InChI is InChI=1S/C10H21N2O3P/c1-10(2)12(3)16(14-8-4-6-11)15-9-5-7-13/h10,13H,4-5,7-9H2,1-3H3/i13D.
What are the key properties of 3-[3-deuteriooxypropoxy-[methyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[3-deuteriooxypropoxy-[methyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 249.27 g/mol, XLogP of 1.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-deuteriooxypropoxy-[methyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 118027067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).