3-[[di(propan-2-yl)amino]-prop-2-ynoxyphosphanyl]oxypropanenitrile

C12H21N2O2P — CID 166792181

IUPAC3-[[di(propan-2-yl)amino]-prop-2-ynoxyphosphanyl]oxypropanenitrile
SMILESC#CCOP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C12H21N2O2P/c1-6-9-15-17(16-10-7-8-13)14(11(2)3)12(4)5/h1,11-12H,7,9-10H2,2-5H3
InChIKeyQSDBSAKHULFXHA-UHFFFAOYSA-N
MW256.29 g/mol
LogP2.91
Rot. Bonds8

About 3-[[di(propan-2-yl)amino]-prop-2-ynoxyphosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-prop-2-ynoxyphosphanyl]oxypropanenitrile (PubChem CID 166792181) has the molecular formula C12H21N2O2P and a molecular weight of 256.29 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-prop-2-ynoxyphosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-prop-2-ynoxyphosphanyl]oxypropanenitrile
PubChem CID166792181
Molecular FormulaC12H21N2O2P
Molecular Weight256.29 g/mol
Exact Mass256.13
IUPAC Name3-[[di(propan-2-yl)amino]-prop-2-ynoxyphosphanyl]oxypropanenitrile
SMILESC#CCOP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C12H21N2O2P/c1-6-9-15-17(16-10-7-8-13)14(11(2)3)12(4)5/h1,11-12H,7,9-10H2,2-5H3
InChIKeyQSDBSAKHULFXHA-UHFFFAOYSA-N
XLogP2.91
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 52.91
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-bis(but-3-ynoxy)phosphanyl-N-propan-2-ylpropan-2-amine
CID 24984157
3-[2-deuterioethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88572187
3-[2-(dimethylamino)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88576258
3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 46852394
3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile
CID 76660393
3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxypropanenitrile;methylhydrazine
CID 170783738
acetylene;2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;ethane
CID 170710647
3-[[di(propan-2-yl)amino]-[3-methyl-3-(3-methylbutoxy)butoxy]phosphanyl]oxypropanenitrile;ethane
CID 170645688
3-[(4-amino-2-methoxybutoxy)-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 138485326
3-[1-bicyclo[1.1.1]pentanyloxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 153336220
3-[2,2-dioctadecylicosoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 102131459
3-[[di(propan-2-yl)amino]-(2-triphenylsilylethoxy)phosphanyl]oxypropanenitrile
CID 10006330

Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-prop-2-ynoxyphosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[di(propan-2-yl)amino]-prop-2-ynoxyphosphanyl]oxypropanenitrile (CID 166792181) is 3-[[di(propan-2-yl)amino]-prop-2-ynoxyphosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-prop-2-ynoxyphosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-prop-2-ynoxyphosphanyl]oxypropanenitrile is C#CCOP(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-prop-2-ynoxyphosphanyl]oxypropanenitrile?
The InChIKey is QSDBSAKHULFXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O2P/c1-6-9-15-17(16-10-7-8-13)14(11(2)3)12(4)5/h1,11-12H,7,9-10H2,2-5H3.
What are the key properties of 3-[[di(propan-2-yl)amino]-prop-2-ynoxyphosphanyl]oxypropanenitrile?
3-[[di(propan-2-yl)amino]-prop-2-ynoxyphosphanyl]oxypropanenitrile has a molecular weight of 256.29 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-prop-2-ynoxyphosphanyl]oxypropanenitrile is sourced from PubChem (CID 166792181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).