1-N-(1-diethoxyphosphorylethyl)-4-nitronaphthalene-1,2-diamine

C16H22N3O5P — CID 23196285

IUPAC1-N-(1-diethoxyphosphorylethyl)-4-nitronaphthalene-1,2-diamine
SMILESCCOP(=O)(OCC)C(C)Nc1c(N)cc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C16H22N3O5P/c1-4-23-25(22,24-5-2)11(3)18-16-13-9-7-6-8-12(13)15(19(20)21)10-14(16)17/h6-11,18H,4-5,17H2,1-3H3
InChIKeyKFEFIEMCMCQXJP-UHFFFAOYSA-N
MW367.34 g/mol
LogP4.35
Rot. Bonds8

About 1-N-(1-diethoxyphosphorylethyl)-4-nitronaphthalene-1,2-diamine

1-N-(1-diethoxyphosphorylethyl)-4-nitronaphthalene-1,2-diamine (PubChem CID 23196285) has the molecular formula C16H22N3O5P and a molecular weight of 367.34 g/mol. Its IUPAC name is 1-N-(1-diethoxyphosphorylethyl)-4-nitronaphthalene-1,2-diamine.

Molecular Properties

Compound Name1-N-(1-diethoxyphosphorylethyl)-4-nitronaphthalene-1,2-diamine
PubChem CID23196285
Molecular FormulaC16H22N3O5P
Molecular Weight367.34 g/mol
Exact Mass367.13
IUPAC Name1-N-(1-diethoxyphosphorylethyl)-4-nitronaphthalene-1,2-diamine
SMILESCCOP(=O)(OCC)C(C)Nc1c(N)cc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C16H22N3O5P/c1-4-23-25(22,24-5-2)11(3)18-16-13-9-7-6-8-12(13)15(19(20)21)10-14(16)17/h6-11,18H,4-5,17H2,1-3H3
InChIKeyKFEFIEMCMCQXJP-UHFFFAOYSA-N
XLogP4.35
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-N-(diethoxyphosphorylmethyl)-4-nitronaphthalene-1,2-diamine
CID 23196366
1-[(2-amino-4-nitronaphthalen-1-yl)amino]propylphosphonic acid
CID 19706681
diethoxy(oxo)phosphanium;1-N-methyl-4-nitronaphthalene-1,2-diamine
CID 174299484
(S)-diethoxyphosphoryl-(2-nitrophenyl)methanamine
CID 171191620
(S)-diethoxyphosphoryl-(2-nitrophenyl)methanol
CID 2313635
1-(2-chloro-2-diethoxyphosphorylethyl)-2-nitrobenzene
CID 174578968
(1-diethoxyphosphoryl-2-nitropropyl)benzene
CID 10017727
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294
1-[ethoxy(methyl)phosphoryl]oxy-2-nitrobenzene
CID 87411362
1-N-(1-ethoxypropan-2-yl)-4-nitrobenzene-1,3-diamine
CID 106749193
4-[(R)-amino(diethoxyphosphoryl)methyl]-2-nitrophenol
CID 171192076
dimethyl 2-diethoxyphosphoryl-3-(4-fluoro-3-nitroanilino)butanedioate
CID 166450255

Frequently Asked Questions

What is the IUPAC name of 1-N-(1-diethoxyphosphorylethyl)-4-nitronaphthalene-1,2-diamine?
The IUPAC name of 1-N-(1-diethoxyphosphorylethyl)-4-nitronaphthalene-1,2-diamine (CID 23196285) is 1-N-(1-diethoxyphosphorylethyl)-4-nitronaphthalene-1,2-diamine.
What is the SMILES notation for 1-N-(1-diethoxyphosphorylethyl)-4-nitronaphthalene-1,2-diamine?
The canonical SMILES for 1-N-(1-diethoxyphosphorylethyl)-4-nitronaphthalene-1,2-diamine is CCOP(=O)(OCC)C(C)Nc1c(N)cc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of 1-N-(1-diethoxyphosphorylethyl)-4-nitronaphthalene-1,2-diamine?
The InChIKey is KFEFIEMCMCQXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N3O5P/c1-4-23-25(22,24-5-2)11(3)18-16-13-9-7-6-8-12(13)15(19(20)21)10-14(16)17/h6-11,18H,4-5,17H2,1-3H3.
What are the key properties of 1-N-(1-diethoxyphosphorylethyl)-4-nitronaphthalene-1,2-diamine?
1-N-(1-diethoxyphosphorylethyl)-4-nitronaphthalene-1,2-diamine has a molecular weight of 367.34 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1-diethoxyphosphorylethyl)-4-nitronaphthalene-1,2-diamine is sourced from PubChem (CID 23196285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).