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

C11H23N2O2P — CID 88572187

IUPAC3-[2-deuterioethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILES[2H]CCOP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C11H23N2O2P/c1-6-14-16(15-9-7-8-12)13(10(2)3)11(4)5/h10-11H,6-7,9H2,1-5H3/i1D
InChIKeyOCYUJFTWRBLGMK-MICDWDOJSA-N
MW247.30 g/mol
LogP3.30
Rot. Bonds9

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

3-[2-deuterioethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 88572187) has the molecular formula C11H23N2O2P and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-[2-deuterioethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[2-deuterioethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID88572187
Molecular FormulaC11H23N2O2P
Molecular Weight247.30 g/mol
Exact Mass247.16
IUPAC Name3-[2-deuterioethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILES[2H]CCOP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C11H23N2O2P/c1-6-14-16(15-9-7-8-12)13(10(2)3)11(4)5/h10-11H,6-7,9H2,1-5H3/i1D
InChIKeyOCYUJFTWRBLGMK-MICDWDOJSA-N
XLogP3.30
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-deuterioethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[2-deuterioethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 88572187) is 3-[2-deuterioethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[2-deuterioethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[2-deuterioethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is [2H]CCOP(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of 3-[2-deuterioethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is OCYUJFTWRBLGMK-MICDWDOJSA-N. The full InChI is InChI=1S/C11H23N2O2P/c1-6-14-16(15-9-7-8-12)13(10(2)3)11(4)5/h10-11H,6-7,9H2,1-5H3/i1D.
What are the key properties of 3-[2-deuterioethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[2-deuterioethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 247.30 g/mol, XLogP of 3.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-deuterioethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 88572187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).