2-(3-amino-5-nitroanilino)-2-ethylpropane-1,3-diol

C11H17N3O4 — CID 107868534

IUPAC2-(3-amino-5-nitroanilino)-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)Nc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O4/c1-2-11(6-15,7-16)13-9-3-8(12)4-10(5-9)14(17)18/h3-5,13,15-16H,2,6-7,12H2,1H3
InChIKeyYICMXBDUKOAGNN-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.72
Rot. Bonds6

About 2-(3-amino-5-nitroanilino)-2-ethylpropane-1,3-diol

2-(3-amino-5-nitroanilino)-2-ethylpropane-1,3-diol (PubChem CID 107868534) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-(3-amino-5-nitroanilino)-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-(3-amino-5-nitroanilino)-2-ethylpropane-1,3-diol
PubChem CID107868534
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name2-(3-amino-5-nitroanilino)-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)Nc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O4/c1-2-11(6-15,7-16)13-9-3-8(12)4-10(5-9)14(17)18/h3-5,13,15-16H,2,6-7,12H2,1H3
InChIKeyYICMXBDUKOAGNN-UHFFFAOYSA-N
XLogP0.72
TPSA121.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-ethyl-2-(3-methoxy-5-nitroanilino)propane-1,3-diol
CID 107866172
2-[(3-amino-5-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 106258424
2-ethyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol
CID 80803479
N-(3-ethylpentan-3-yl)-3-hydrazinyl-5-nitroaniline
CID 80915908
2-ethyl-2-(3-nitro-5-propoxyanilino)butan-1-ol
CID 80731789
2-ethyl-2-(3-nitro-5-propan-2-yloxyanilino)butan-1-ol
CID 80731790
2-(3-amino-5-fluoroanilino)-2-ethylpropane-1,3-diol
CID 107864533
5-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine
CID 80812739
2-(2,6-dichloro-4-nitroanilino)-2-ethylbutan-1-ol
CID 106891538
2-ethyl-2-[(4-nitro-2-pyridinyl)amino]propane-1,3-diol
CID 107866257
3-(3-amino-5-nitroanilino)propan-1-ol
CID 80772379
3-N-butyl-5-nitrobenzene-1,3-diamine
CID 80785572

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-nitroanilino)-2-ethylpropane-1,3-diol?
The IUPAC name of 2-(3-amino-5-nitroanilino)-2-ethylpropane-1,3-diol (CID 107868534) is 2-(3-amino-5-nitroanilino)-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-(3-amino-5-nitroanilino)-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-(3-amino-5-nitroanilino)-2-ethylpropane-1,3-diol is CCC(CO)(CO)Nc1cc(N)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-amino-5-nitroanilino)-2-ethylpropane-1,3-diol?
The InChIKey is YICMXBDUKOAGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-2-11(6-15,7-16)13-9-3-8(12)4-10(5-9)14(17)18/h3-5,13,15-16H,2,6-7,12H2,1H3.
What are the key properties of 2-(3-amino-5-nitroanilino)-2-ethylpropane-1,3-diol?
2-(3-amino-5-nitroanilino)-2-ethylpropane-1,3-diol has a molecular weight of 255.27 g/mol, XLogP of 0.72, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-nitroanilino)-2-ethylpropane-1,3-diol is sourced from PubChem (CID 107868534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).