2-N-(2-diethoxyphosphorylethyl)benzene-1,2-diamine

C12H21N2O3P — CID 10730873

IUPAC2-N-(2-diethoxyphosphorylethyl)benzene-1,2-diamine
SMILESCCOP(=O)(CCNc1ccccc1N)OCC
InChIInChI=1S/C12H21N2O3P/c1-3-16-18(15,17-4-2)10-9-14-12-8-6-5-7-11(12)13/h5-8,14H,3-4,9-10,13H2,1-2H3
InChIKeyYAJYMUSNGDYGSC-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.95
Rot. Bonds8

About 2-N-(2-diethoxyphosphorylethyl)benzene-1,2-diamine

2-N-(2-diethoxyphosphorylethyl)benzene-1,2-diamine (PubChem CID 10730873) has the molecular formula C12H21N2O3P and a molecular weight of 272.28 g/mol. Its IUPAC name is 2-N-(2-diethoxyphosphorylethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(2-diethoxyphosphorylethyl)benzene-1,2-diamine
PubChem CID10730873
Molecular FormulaC12H21N2O3P
Molecular Weight272.28 g/mol
Exact Mass272.13
IUPAC Name2-N-(2-diethoxyphosphorylethyl)benzene-1,2-diamine
SMILESCCOP(=O)(CCNc1ccccc1N)OCC
InChIInChI=1S/C12H21N2O3P/c1-3-16-18(15,17-4-2)10-9-14-12-8-6-5-7-11(12)13/h5-8,14H,3-4,9-10,13H2,1-2H3
InChIKeyYAJYMUSNGDYGSC-UHFFFAOYSA-N
XLogP2.95
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-diethoxyphosphorylethyl)-2-(2,3-dimethylbut-3-en-2-yl)aniline
CID 163740365
ethane;2-N-propylbenzene-1,2-diamine
CID 91196578
2-N-(3-methylsulfonylpropyl)benzene-1,2-diamine
CID 18334911
(2S)-N,N'-bis(2-diethoxyphosphorylethyl)-1,2-diphenylethane-1,2-diamine
CID 58650642
2-(diethoxyphosphorylmethylsulfanyl)aniline
CID 54441509
2-(2-aminoanilino)ethanethiol
CID 10773435
2-diethoxyphosphorylethylbenzene
CID 3448525
2-N-[2-(4-ethylphenyl)ethyl]benzene-1,2-diamine
CID 115124545
2-N-[2-[methyl(propan-2-yl)amino]ethyl]benzene-1,2-diamine
CID 62636793
2-N-but-3-enylbenzene-1,2-diamine
CID 15062875
2-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
CID 63981409
1-(2-aminoanilino)butan-2-one
CID 58535074

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-diethoxyphosphorylethyl)benzene-1,2-diamine?
The IUPAC name of 2-N-(2-diethoxyphosphorylethyl)benzene-1,2-diamine (CID 10730873) is 2-N-(2-diethoxyphosphorylethyl)benzene-1,2-diamine.
What is the SMILES notation for 2-N-(2-diethoxyphosphorylethyl)benzene-1,2-diamine?
The canonical SMILES for 2-N-(2-diethoxyphosphorylethyl)benzene-1,2-diamine is CCOP(=O)(CCNc1ccccc1N)OCC.
What is the InChIKey of 2-N-(2-diethoxyphosphorylethyl)benzene-1,2-diamine?
The InChIKey is YAJYMUSNGDYGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O3P/c1-3-16-18(15,17-4-2)10-9-14-12-8-6-5-7-11(12)13/h5-8,14H,3-4,9-10,13H2,1-2H3.
What are the key properties of 2-N-(2-diethoxyphosphorylethyl)benzene-1,2-diamine?
2-N-(2-diethoxyphosphorylethyl)benzene-1,2-diamine has a molecular weight of 272.28 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-diethoxyphosphorylethyl)benzene-1,2-diamine is sourced from PubChem (CID 10730873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).