1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylbutan-2-ol

C13H20N2O4 — CID 115345025

IUPAC1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylbutan-2-ol
SMILESCCC(C)(O)CNCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O4/c1-3-13(2,17)9-14-8-12(16)10-4-6-11(7-5-10)15(18)19/h4-7,12,14,16-17H,3,8-9H2,1-2H3
InChIKeyCYNIAERLHBRFLL-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.38
Rot. Bonds7

About 1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylbutan-2-ol

1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylbutan-2-ol (PubChem CID 115345025) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylbutan-2-ol
PubChem CID115345025
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylbutan-2-ol
SMILESCCC(C)(O)CNCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O4/c1-3-13(2,17)9-14-8-12(16)10-4-6-11(7-5-10)15(18)19/h4-7,12,14,16-17H,3,8-9H2,1-2H3
InChIKeyCYNIAERLHBRFLL-UHFFFAOYSA-N
XLogP1.38
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylpentan-2-ol
CID 106292535
2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol
CID 115406788
(2R)-3-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]propane-1,2-diol
CID 97170776
2-(2-methoxyethylamino)-1-(4-nitrophenyl)ethanol
CID 113220606
2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol
CID 78914202
2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol
CID 81344643
1-cyclopropyl-2-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]ethanol
CID 115344990
1-(2-hydroxy-2-methylbutyl)-3-(4-nitrophenyl)urea
CID 62651901
2-(3-fluoro-5-methylanilino)-1-(4-nitrophenyl)ethanol
CID 115345045
2-(4-methylsulfanylanilino)-1-(4-nitrophenyl)ethanol
CID 115344857
2-ethylsulfonyl-1-(4-nitrophenyl)ethanol
CID 102548736
1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
CID 87950417

Frequently Asked Questions

What is the IUPAC name of 1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylbutan-2-ol?
The IUPAC name of 1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylbutan-2-ol (CID 115345025) is 1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylbutan-2-ol.
What is the SMILES notation for 1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylbutan-2-ol?
The canonical SMILES for 1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylbutan-2-ol is CCC(C)(O)CNCC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylbutan-2-ol?
The InChIKey is CYNIAERLHBRFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-3-13(2,17)9-14-8-12(16)10-4-6-11(7-5-10)15(18)19/h4-7,12,14,16-17H,3,8-9H2,1-2H3.
What are the key properties of 1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylbutan-2-ol?
1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylbutan-2-ol has a molecular weight of 268.31 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylbutan-2-ol is sourced from PubChem (CID 115345025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).