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

C14H22N2O4 — CID 106292535

IUPAC1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylpentan-2-ol
SMILESCCCC(C)(O)CNCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H22N2O4/c1-3-8-14(2,18)10-15-9-13(17)11-4-6-12(7-5-11)16(19)20/h4-7,13,15,17-18H,3,8-10H2,1-2H3
InChIKeyWWHHRZRGNCEEIZ-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.77
Rot. Bonds8

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

1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylpentan-2-ol (PubChem CID 106292535) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylpentan-2-ol.

Molecular Properties

Compound Name1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylpentan-2-ol
PubChem CID106292535
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylpentan-2-ol
SMILESCCCC(C)(O)CNCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H22N2O4/c1-3-8-14(2,18)10-15-9-13(17)11-4-6-12(7-5-11)16(19)20/h4-7,13,15,17-18H,3,8-10H2,1-2H3
InChIKeyWWHHRZRGNCEEIZ-UHFFFAOYSA-N
XLogP1.77
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.77
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-methylbutan-2-ol
CID 115345025
1-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpentan-2-ol
CID 106292709
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-methyl-1-[(5-nitropyrimidin-2-yl)amino]pentan-2-ol
CID 113434416
2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol
CID 81344643
1-cyclopropyl-2-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]ethanol
CID 115344990
2-(3-fluoro-5-methylanilino)-1-(4-nitrophenyl)ethanol
CID 115345045
butane;1-butan-2-yl-4-nitrobenzene;2-methylpropan-2-ol;propan-2-one
CID 144859110
2-(4-methylsulfanylanilino)-1-(4-nitrophenyl)ethanol
CID 115344857

Frequently Asked Questions

What is the IUPAC name of 1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylpentan-2-ol?
The IUPAC name of 1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylpentan-2-ol (CID 106292535) is 1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylpentan-2-ol.
What is the SMILES notation for 1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylpentan-2-ol?
The canonical SMILES for 1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylpentan-2-ol is CCCC(C)(O)CNCC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylpentan-2-ol?
The InChIKey is WWHHRZRGNCEEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-3-8-14(2,18)10-15-9-13(17)11-4-6-12(7-5-11)16(19)20/h4-7,13,15,17-18H,3,8-10H2,1-2H3.
What are the key properties of 1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylpentan-2-ol?
1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylpentan-2-ol has a molecular weight of 282.34 g/mol, XLogP of 1.77, 8 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-methylpentan-2-ol is sourced from PubChem (CID 106292535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).