2-(2-aminoethoxymethyl)-6-(2-hydroxypropylamino)-3-nitrophenol

C12H19N3O5 — CID 22734875

IUPAC2-(2-aminoethoxymethyl)-6-(2-hydroxypropylamino)-3-nitrophenol
SMILESCC(O)CNc1ccc([N+](=O)[O-])c(COCCN)c1O
InChIInChI=1S/C12H19N3O5/c1-8(16)6-14-10-2-3-11(15(18)19)9(12(10)17)7-20-5-4-13/h2-3,8,14,16-17H,4-7,13H2,1H3
InChIKeyOUMYIFJXNBYLOO-UHFFFAOYSA-N
MW285.30 g/mol
LogP0.57
Rot. Bonds8

About 2-(2-aminoethoxymethyl)-6-(2-hydroxypropylamino)-3-nitrophenol

2-(2-aminoethoxymethyl)-6-(2-hydroxypropylamino)-3-nitrophenol (PubChem CID 22734875) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-(2-aminoethoxymethyl)-6-(2-hydroxypropylamino)-3-nitrophenol.

Molecular Properties

Compound Name2-(2-aminoethoxymethyl)-6-(2-hydroxypropylamino)-3-nitrophenol
PubChem CID22734875
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC Name2-(2-aminoethoxymethyl)-6-(2-hydroxypropylamino)-3-nitrophenol
SMILESCC(O)CNc1ccc([N+](=O)[O-])c(COCCN)c1O
InChIInChI=1S/C12H19N3O5/c1-8(16)6-14-10-2-3-11(15(18)19)9(12(10)17)7-20-5-4-13/h2-3,8,14,16-17H,4-7,13H2,1H3
InChIKeyOUMYIFJXNBYLOO-UHFFFAOYSA-N
XLogP0.57
TPSA130.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

(2R)-1-[(3-nitrothiophen-2-yl)amino]propan-2-ol
CID 130639223
1-(2-methyl-3-nitroanilino)propan-2-ol
CID 63076222
2-(2-aminoethoxy)-N-(4-hydroxy-2-nitrophenyl)acetamide
CID 79473716
1-[4-(2-hydroxyethylamino)-3-nitroanilino]propan-2-ol
CID 57222798
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2,6-dinitroaniline
CID 135258913
3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol
CID 64541070
(2R)-1-(4-nitroanilino)propan-2-ol
CID 7601843
3-(2-aminoethylamino)-4-nitrophenol
CID 18984056
1-(3-chloro-2-nitroanilino)propan-2-ol
CID 104835712
1-(2-chloro-6-nitroanilino)propan-2-ol
CID 62085143
3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide
CID 82989015
1-[2-(5-methoxy-2-nitroanilino)ethylamino]propan-2-ol
CID 104594309

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxymethyl)-6-(2-hydroxypropylamino)-3-nitrophenol?
The IUPAC name of 2-(2-aminoethoxymethyl)-6-(2-hydroxypropylamino)-3-nitrophenol (CID 22734875) is 2-(2-aminoethoxymethyl)-6-(2-hydroxypropylamino)-3-nitrophenol.
What is the SMILES notation for 2-(2-aminoethoxymethyl)-6-(2-hydroxypropylamino)-3-nitrophenol?
The canonical SMILES for 2-(2-aminoethoxymethyl)-6-(2-hydroxypropylamino)-3-nitrophenol is CC(O)CNc1ccc([N+](=O)[O-])c(COCCN)c1O.
What is the InChIKey of 2-(2-aminoethoxymethyl)-6-(2-hydroxypropylamino)-3-nitrophenol?
The InChIKey is OUMYIFJXNBYLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5/c1-8(16)6-14-10-2-3-11(15(18)19)9(12(10)17)7-20-5-4-13/h2-3,8,14,16-17H,4-7,13H2,1H3.
What are the key properties of 2-(2-aminoethoxymethyl)-6-(2-hydroxypropylamino)-3-nitrophenol?
2-(2-aminoethoxymethyl)-6-(2-hydroxypropylamino)-3-nitrophenol has a molecular weight of 285.30 g/mol, XLogP of 0.57, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxymethyl)-6-(2-hydroxypropylamino)-3-nitrophenol is sourced from PubChem (CID 22734875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).