1-[4-(2-hydroxyethylamino)-3-nitroanilino]propan-2-ol

C11H17N3O4 — CID 57222798

IUPAC1-[4-(2-hydroxyethylamino)-3-nitroanilino]propan-2-ol
SMILESCC(O)CNc1ccc(NCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O4/c1-8(16)7-13-9-2-3-10(12-4-5-15)11(6-9)14(17)18/h2-3,6,8,12-13,15-16H,4-5,7H2,1H3
InChIKeyYHJUHMKXNOKRRA-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.79
Rot. Bonds7

About 1-[4-(2-hydroxyethylamino)-3-nitroanilino]propan-2-ol

1-[4-(2-hydroxyethylamino)-3-nitroanilino]propan-2-ol (PubChem CID 57222798) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethylamino)-3-nitroanilino]propan-2-ol.

Molecular Properties

Compound Name1-[4-(2-hydroxyethylamino)-3-nitroanilino]propan-2-ol
PubChem CID57222798
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name1-[4-(2-hydroxyethylamino)-3-nitroanilino]propan-2-ol
SMILESCC(O)CNc1ccc(NCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O4/c1-8(16)7-13-9-2-3-10(12-4-5-15)11(6-9)14(17)18/h2-3,6,8,12-13,15-16H,4-5,7H2,1H3
InChIKeyYHJUHMKXNOKRRA-UHFFFAOYSA-N
XLogP0.79
TPSA107.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone
CID 151369958
3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067
(2R)-1-(4-nitroanilino)propan-2-ol
CID 7601843
3-[4-(ethylamino)-3-nitroanilino]butan-1-ol
CID 70138520
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
1-(3-nitroanilino)propan-2-ol
CID 43500225
1-[2-[4-nitro-3-(trifluoromethyl)anilino]ethylamino]propan-2-ol
CID 104594276
2-methyl-3-(4-methyl-3-nitroanilino)propanoic acid
CID 62912626
2-[4-(2-methoxyethoxy)-2-nitroanilino]ethanol
CID 19851150
2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 65036562

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethylamino)-3-nitroanilino]propan-2-ol?
The IUPAC name of 1-[4-(2-hydroxyethylamino)-3-nitroanilino]propan-2-ol (CID 57222798) is 1-[4-(2-hydroxyethylamino)-3-nitroanilino]propan-2-ol.
What is the SMILES notation for 1-[4-(2-hydroxyethylamino)-3-nitroanilino]propan-2-ol?
The canonical SMILES for 1-[4-(2-hydroxyethylamino)-3-nitroanilino]propan-2-ol is CC(O)CNc1ccc(NCCO)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(2-hydroxyethylamino)-3-nitroanilino]propan-2-ol?
The InChIKey is YHJUHMKXNOKRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-8(16)7-13-9-2-3-10(12-4-5-15)11(6-9)14(17)18/h2-3,6,8,12-13,15-16H,4-5,7H2,1H3.
What are the key properties of 1-[4-(2-hydroxyethylamino)-3-nitroanilino]propan-2-ol?
1-[4-(2-hydroxyethylamino)-3-nitroanilino]propan-2-ol has a molecular weight of 255.27 g/mol, XLogP of 0.79, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethylamino)-3-nitroanilino]propan-2-ol is sourced from PubChem (CID 57222798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).