1-[4-[ethyl(1-hydroxyethyl)amino]-2-nitroanilino]propane-1,1-diol;hydrochloride

C13H22ClN3O5 — CID 139984333

IUPAC1-[4-[ethyl(1-hydroxyethyl)amino]-2-nitroanilino]propane-1,1-diol;hydrochloride
SMILESCCN(c1ccc(NC(O)(O)CC)c([N+](=O)[O-])c1)C(C)O.Cl
InChIInChI=1S/C13H21N3O5.ClH/c1-4-13(18,19)14-11-7-6-10(8-12(11)16(20)21)15(5-2)9(3)17;/h6-9,14,17-19H,4-5H2,1-3H3;1H
InChIKeyAMSIFIMIJSTPOJ-UHFFFAOYSA-N
MW335.79 g/mol
LogP1.64
Rot. Bonds7

About 1-[4-[ethyl(1-hydroxyethyl)amino]-2-nitroanilino]propane-1,1-diol;hydrochloride

1-[4-[ethyl(1-hydroxyethyl)amino]-2-nitroanilino]propane-1,1-diol;hydrochloride (PubChem CID 139984333) has the molecular formula C13H22ClN3O5 and a molecular weight of 335.79 g/mol. Its IUPAC name is 1-[4-[ethyl(1-hydroxyethyl)amino]-2-nitroanilino]propane-1,1-diol;hydrochloride.

Molecular Properties

Compound Name1-[4-[ethyl(1-hydroxyethyl)amino]-2-nitroanilino]propane-1,1-diol;hydrochloride
PubChem CID139984333
Molecular FormulaC13H22ClN3O5
Molecular Weight335.79 g/mol
Exact Mass335.12
IUPAC Name1-[4-[ethyl(1-hydroxyethyl)amino]-2-nitroanilino]propane-1,1-diol;hydrochloride
SMILESCCN(c1ccc(NC(O)(O)CC)c([N+](=O)[O-])c1)C(C)O.Cl
InChIInChI=1S/C13H21N3O5.ClH/c1-4-13(18,19)14-11-7-6-10(8-12(11)16(20)21)15(5-2)9(3)17;/h6-9,14,17-19H,4-5H2,1-3H3;1H
InChIKeyAMSIFIMIJSTPOJ-UHFFFAOYSA-N
XLogP1.64
TPSA119.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

1-[4-[ethyl(1-hydroxyethyl)amino]-2-nitroanilino]ethanol
CID 67255066
1-[4-[ethyl(1-hydroxyethyl)amino]-3-nitroanilino]ethanol
CID 139894094
4-methyl-N-(2-methylbutan-2-yl)-2-nitroaniline
CID 115763646
bis[4-[ethyl(1-hydroxyethyl)amino]-2-methylanilino] sulfate
CID 21412880
4-[4-[ethyl(propan-2-yl)amino]anilino]-N-methyl-3-nitrobenzenesulfonamide
CID 26472281
3-(4-bromo-2-nitroanilino)-3-methylpentan-1-ol
CID 103768359
1-(4-amino-N,3-diethylanilino)ethanol
CID 70408787
3-(4-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 103952450
4-[ethyl(1-hydroxyethyl)amino]-2-methylphenol
CID 22755151
4-(ethylamino)-N-(2-hydroxypropyl)-N-methyl-3-nitrobenzenesulfonamide
CID 62337410
4-N,4-N-diethyl-1-N-(2-methoxyethyl)-2-nitrobenzene-1,4-diamine
CID 90811507
2-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 79792495

Frequently Asked Questions

What is the IUPAC name of 1-[4-[ethyl(1-hydroxyethyl)amino]-2-nitroanilino]propane-1,1-diol;hydrochloride?
The IUPAC name of 1-[4-[ethyl(1-hydroxyethyl)amino]-2-nitroanilino]propane-1,1-diol;hydrochloride (CID 139984333) is 1-[4-[ethyl(1-hydroxyethyl)amino]-2-nitroanilino]propane-1,1-diol;hydrochloride.
What is the SMILES notation for 1-[4-[ethyl(1-hydroxyethyl)amino]-2-nitroanilino]propane-1,1-diol;hydrochloride?
The canonical SMILES for 1-[4-[ethyl(1-hydroxyethyl)amino]-2-nitroanilino]propane-1,1-diol;hydrochloride is CCN(c1ccc(NC(O)(O)CC)c([N+](=O)[O-])c1)C(C)O.Cl.
What is the InChIKey of 1-[4-[ethyl(1-hydroxyethyl)amino]-2-nitroanilino]propane-1,1-diol;hydrochloride?
The InChIKey is AMSIFIMIJSTPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5.ClH/c1-4-13(18,19)14-11-7-6-10(8-12(11)16(20)21)15(5-2)9(3)17;/h6-9,14,17-19H,4-5H2,1-3H3;1H.
What are the key properties of 1-[4-[ethyl(1-hydroxyethyl)amino]-2-nitroanilino]propane-1,1-diol;hydrochloride?
1-[4-[ethyl(1-hydroxyethyl)amino]-2-nitroanilino]propane-1,1-diol;hydrochloride has a molecular weight of 335.79 g/mol, XLogP of 1.64, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[ethyl(1-hydroxyethyl)amino]-2-nitroanilino]propane-1,1-diol;hydrochloride is sourced from PubChem (CID 139984333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).