2-(4-amino-3-nitroanilino)ethanol;2-[4-anilino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol

C24H30N6O7 — CID 87243556

IUPAC2-(4-amino-3-nitroanilino)ethanol;2-[4-anilino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol
SMILESNc1ccc(NCCO)cc1[N+](=O)[O-].O=[N+]([O-])c1cc(N(CCO)CCO)ccc1Nc1ccccc1
InChIInChI=1S/C16H19N3O4.C8H11N3O3/c20-10-8-18(9-11-21)14-6-7-15(16(12-14)19(22)23)17-13-4-2-1-3-5-13;9-7-2-1-6(10-3-4-12)5-8(7)11(13)14/h1-7,12,17,20-21H,8-11H2;1-2,5,10,12H,3-4,9H2
InChIKeyRECPKHHETSCAEW-UHFFFAOYSA-N
MW514.54 g/mol
LogP2.71
Rot. Bonds12

About 2-(4-amino-3-nitroanilino)ethanol;2-[4-anilino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol

2-(4-amino-3-nitroanilino)ethanol;2-[4-anilino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol (PubChem CID 87243556) has the molecular formula C24H30N6O7 and a molecular weight of 514.54 g/mol. Its IUPAC name is 2-(4-amino-3-nitroanilino)ethanol;2-[4-anilino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol.

Molecular Properties

Compound Name2-(4-amino-3-nitroanilino)ethanol;2-[4-anilino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol
PubChem CID87243556
Molecular FormulaC24H30N6O7
Molecular Weight514.54 g/mol
Exact Mass514.22
IUPAC Name2-(4-amino-3-nitroanilino)ethanol;2-[4-anilino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol
SMILESNc1ccc(NCCO)cc1[N+](=O)[O-].O=[N+]([O-])c1cc(N(CCO)CCO)ccc1Nc1ccccc1
InChIInChI=1S/C16H19N3O4.C8H11N3O3/c20-10-8-18(9-11-21)14-6-7-15(16(12-14)19(22)23)17-13-4-2-1-3-5-13;9-7-2-1-6(10-3-4-12)5-8(7)11(13)14/h1-7,12,17,20-21H,8-11H2;1-2,5,10,12H,3-4,9H2
InChIKeyRECPKHHETSCAEW-UHFFFAOYSA-N
XLogP2.71
TPSA200.29 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 52.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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-[4-amino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol;2-(4-amino-3-nitroanilino)ethanol
CID 87924364
2-nitro-4-N-phenylbenzene-1,4-diamine
CID 20831862
5-[bis(2-hydroxyethyl)amino]-2-nitro-N-phenylbenzamide
CID 141227765
2-nitro-4-N,4-N-dipropylbenzene-1,4-diamine
CID 154940241
4-anilino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 78855712
4-anilino-3-nitrobenzoic acid
CID 3824366
(4-amino-3-nitrophenyl) 4-(2-hydroxyethylamino)benzenesulfonate
CID 12018844
2-(4-methyl-3-nitro-N-propylanilino)ethanol
CID 62911117
4-anilino-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-nitrobenzamide
CID 55720906
1-[4-(2-hydroxyethylamino)-3-nitroanilino]propan-2-ol
CID 57222798
N'-(4-anilino-3-nitrophenyl)-2-chloroethanimidamide
CID 169365206
5-(2-hydroxyethylamino)-2-nitrobenzoic acid
CID 60649633

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-nitroanilino)ethanol;2-[4-anilino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol?
The IUPAC name of 2-(4-amino-3-nitroanilino)ethanol;2-[4-anilino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol (CID 87243556) is 2-(4-amino-3-nitroanilino)ethanol;2-[4-anilino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol.
What is the SMILES notation for 2-(4-amino-3-nitroanilino)ethanol;2-[4-anilino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol?
The canonical SMILES for 2-(4-amino-3-nitroanilino)ethanol;2-[4-anilino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol is Nc1ccc(NCCO)cc1[N+](=O)[O-].O=[N+]([O-])c1cc(N(CCO)CCO)ccc1Nc1ccccc1.
What is the InChIKey of 2-(4-amino-3-nitroanilino)ethanol;2-[4-anilino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol?
The InChIKey is RECPKHHETSCAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4.C8H11N3O3/c20-10-8-18(9-11-21)14-6-7-15(16(12-14)19(22)23)17-13-4-2-1-3-5-13;9-7-2-1-6(10-3-4-12)5-8(7)11(13)14/h1-7,12,17,20-21H,8-11H2;1-2,5,10,12H,3-4,9H2.
What are the key properties of 2-(4-amino-3-nitroanilino)ethanol;2-[4-anilino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol?
2-(4-amino-3-nitroanilino)ethanol;2-[4-anilino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol has a molecular weight of 514.54 g/mol, XLogP of 2.71, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-nitroanilino)ethanol;2-[4-anilino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol is sourced from PubChem (CID 87243556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).