2-[4-[[ethoxy(ethynyl)phosphoryl]amino]phenyl]ethylazanium

C12H18N2O2P+ — CID 142297063

IUPAC2-[4-[[ethoxy(ethynyl)phosphoryl]amino]phenyl]ethylazanium
SMILESC#CP(=O)(Nc1ccc(CC[NH3+])cc1)OCC
InChIInChI=1S/C12H17N2O2P/c1-3-16-17(15,4-2)14-12-7-5-11(6-8-12)9-10-13/h2,5-8H,3,9-10,13H2,1H3,(H,14,15)/p+1
InChIKeyQCQBFQMGSDVJSG-UHFFFAOYSA-O
MW253.26 g/mol
LogP1.70
Rot. Bonds6

About 2-[4-[[ethoxy(ethynyl)phosphoryl]amino]phenyl]ethylazanium

2-[4-[[ethoxy(ethynyl)phosphoryl]amino]phenyl]ethylazanium (PubChem CID 142297063) has the molecular formula C12H18N2O2P+ and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-[4-[[ethoxy(ethynyl)phosphoryl]amino]phenyl]ethylazanium.

Molecular Properties

Compound Name2-[4-[[ethoxy(ethynyl)phosphoryl]amino]phenyl]ethylazanium
PubChem CID142297063
Molecular FormulaC12H18N2O2P+
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name2-[4-[[ethoxy(ethynyl)phosphoryl]amino]phenyl]ethylazanium
SMILESC#CP(=O)(Nc1ccc(CC[NH3+])cc1)OCC
InChIInChI=1S/C12H17N2O2P/c1-3-16-17(15,4-2)14-12-7-5-11(6-8-12)9-10-13/h2,5-8H,3,9-10,13H2,1H3,(H,14,15)/p+1
InChIKeyQCQBFQMGSDVJSG-UHFFFAOYSA-O
XLogP1.70
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[ethoxy(ethynyl)phosphoryl]amino]benzoic acid
CID 138971401
N-diethoxyphosphoryl-1-(4-methylphenyl)methanamine
CID 10848734
N-bis(2-ethylphenoxy)phosphoryl-4-propylaniline
CID 70179153
4-(diethoxyphosphorylmethyl)-2-methylbenzonitrile
CID 71387702
CID 67826545
CID 67826545
N-[ethoxy-[(Z)-2-methylsulfanylethenyl]phosphoryl]-4-methylaniline
CID 159006329
4-(2-diethoxyphosphorylethyl)-N,N-diphenylaniline
CID 170420991
4-[bis(diethoxyphosphoryl)methyl]-N-methylaniline
CID 58756587
2-[ethoxy(ethyl)phosphoryl]oxyethylbenzene
CID 87083912
4-ethyl-N-[(4-ethylphenoxy)-methylphosphoryl]aniline
CID 11860169
2-diethoxyphosphorylethylbenzene
CID 3448525
2-[4-(diethoxyphosphorylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 58977213

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[ethoxy(ethynyl)phosphoryl]amino]phenyl]ethylazanium?
The IUPAC name of 2-[4-[[ethoxy(ethynyl)phosphoryl]amino]phenyl]ethylazanium (CID 142297063) is 2-[4-[[ethoxy(ethynyl)phosphoryl]amino]phenyl]ethylazanium.
What is the SMILES notation for 2-[4-[[ethoxy(ethynyl)phosphoryl]amino]phenyl]ethylazanium?
The canonical SMILES for 2-[4-[[ethoxy(ethynyl)phosphoryl]amino]phenyl]ethylazanium is C#CP(=O)(Nc1ccc(CC[NH3+])cc1)OCC.
What is the InChIKey of 2-[4-[[ethoxy(ethynyl)phosphoryl]amino]phenyl]ethylazanium?
The InChIKey is QCQBFQMGSDVJSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17N2O2P/c1-3-16-17(15,4-2)14-12-7-5-11(6-8-12)9-10-13/h2,5-8H,3,9-10,13H2,1H3,(H,14,15)/p+1.
What are the key properties of 2-[4-[[ethoxy(ethynyl)phosphoryl]amino]phenyl]ethylazanium?
2-[4-[[ethoxy(ethynyl)phosphoryl]amino]phenyl]ethylazanium has a molecular weight of 253.26 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[ethoxy(ethynyl)phosphoryl]amino]phenyl]ethylazanium is sourced from PubChem (CID 142297063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).