1-(1-hydroxyethylamino)ethanol;3-(2-nitroanilino)propan-1-ol

C13H23N3O5 — CID 69484807

IUPAC1-(1-hydroxyethylamino)ethanol;3-(2-nitroanilino)propan-1-ol
SMILESCC(O)NC(C)O.O=[N+]([O-])c1ccccc1NCCCO
InChIInChI=1S/C9H12N2O3.C4H11NO2/c12-7-3-6-10-8-4-1-2-5-9(8)11(13)14;1-3(6)5-4(2)7/h1-2,4-5,10,12H,3,6-7H2;3-7H,1-2H3
InChIKeyYYCJMCHYOIQDCA-UHFFFAOYSA-N
MW301.34 g/mol
LogP0.64
Rot. Bonds7

About 1-(1-hydroxyethylamino)ethanol;3-(2-nitroanilino)propan-1-ol

1-(1-hydroxyethylamino)ethanol;3-(2-nitroanilino)propan-1-ol (PubChem CID 69484807) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-(1-hydroxyethylamino)ethanol;3-(2-nitroanilino)propan-1-ol.

Molecular Properties

Compound Name1-(1-hydroxyethylamino)ethanol;3-(2-nitroanilino)propan-1-ol
PubChem CID69484807
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name1-(1-hydroxyethylamino)ethanol;3-(2-nitroanilino)propan-1-ol
SMILESCC(O)NC(C)O.O=[N+]([O-])c1ccccc1NCCCO
InChIInChI=1S/C9H12N2O3.C4H11NO2/c12-7-3-6-10-8-4-1-2-5-9(8)11(13)14;1-3(6)5-4(2)7/h1-2,4-5,10,12H,3,6-7H2;3-7H,1-2H3
InChIKeyYYCJMCHYOIQDCA-UHFFFAOYSA-N
XLogP0.64
TPSA127.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
N-(3-methylbutyl)-2-nitroaniline
CID 21476259
N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637403
2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 46519537
2-amino-6-(2-nitroanilino)hexanoic acid
CID 67821509
trimethyl-[2-(2-nitroanilino)ethyl]azanium
CID 18993728
N-(2-methylsulfanylethyl)-2-nitroaniline
CID 57436053
2-(2-nitroanilino)ethylazanium iodide
CID 158180928
N-(3-hydroxybutyl)-2-(2-nitroanilino)acetamide
CID 111433406
N-(2-methylbutyl)-2-nitroaniline
CID 43718114
3-(4,5-dimethyl-2-nitroanilino)propan-1-ol
CID 163261578

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxyethylamino)ethanol;3-(2-nitroanilino)propan-1-ol?
The IUPAC name of 1-(1-hydroxyethylamino)ethanol;3-(2-nitroanilino)propan-1-ol (CID 69484807) is 1-(1-hydroxyethylamino)ethanol;3-(2-nitroanilino)propan-1-ol.
What is the SMILES notation for 1-(1-hydroxyethylamino)ethanol;3-(2-nitroanilino)propan-1-ol?
The canonical SMILES for 1-(1-hydroxyethylamino)ethanol;3-(2-nitroanilino)propan-1-ol is CC(O)NC(C)O.O=[N+]([O-])c1ccccc1NCCCO.
What is the InChIKey of 1-(1-hydroxyethylamino)ethanol;3-(2-nitroanilino)propan-1-ol?
The InChIKey is YYCJMCHYOIQDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3.C4H11NO2/c12-7-3-6-10-8-4-1-2-5-9(8)11(13)14;1-3(6)5-4(2)7/h1-2,4-5,10,12H,3,6-7H2;3-7H,1-2H3.
What are the key properties of 1-(1-hydroxyethylamino)ethanol;3-(2-nitroanilino)propan-1-ol?
1-(1-hydroxyethylamino)ethanol;3-(2-nitroanilino)propan-1-ol has a molecular weight of 301.34 g/mol, XLogP of 0.64, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxyethylamino)ethanol;3-(2-nitroanilino)propan-1-ol is sourced from PubChem (CID 69484807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).