2-[[(S)-hydroxy-(4-nitrophenyl)methyl]amino]ethanol

C9H12N2O4 — CID 169208839

IUPAC2-[[(S)-hydroxy-(4-nitrophenyl)methyl]amino]ethanol
SMILESO=[N+]([O-])c1ccc([C@H](O)NCCO)cc1
InChIInChI=1S/C9H12N2O4/c12-6-5-10-9(13)7-1-3-8(4-2-7)11(14)15/h1-4,9-10,12-13H,5-6H2/t9-/m0/s1
InChIKeyCSXSQKJWSMVAMT-VIFPVBQESA-N
MW212.20 g/mol
LogP0.17
Rot. Bonds5

About 2-[[(S)-hydroxy-(4-nitrophenyl)methyl]amino]ethanol

2-[[(S)-hydroxy-(4-nitrophenyl)methyl]amino]ethanol (PubChem CID 169208839) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2-[[(S)-hydroxy-(4-nitrophenyl)methyl]amino]ethanol.

Molecular Properties

Compound Name2-[[(S)-hydroxy-(4-nitrophenyl)methyl]amino]ethanol
PubChem CID169208839
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name2-[[(S)-hydroxy-(4-nitrophenyl)methyl]amino]ethanol
SMILESO=[N+]([O-])c1ccc([C@H](O)NCCO)cc1
InChIInChI=1S/C9H12N2O4/c12-6-5-10-9(13)7-1-3-8(4-2-7)11(14)15/h1-4,9-10,12-13H,5-6H2/t9-/m0/s1
InChIKeyCSXSQKJWSMVAMT-VIFPVBQESA-N
XLogP0.17
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-(2-hydroxyethylamino)-2-(4-nitrophenyl)ethanol
CID 67119722
2-[2-(4-nitrophenyl)propylamino]ethanol
CID 138739902
bis(4-nitrophenyl)methanol
CID 12768612
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol
CID 54510850
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
CID 159352873
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
(2S)-2-(methylamino)-2-(4-nitrophenyl)ethanol
CID 55276773
(3R)-3-amino-3-(4-nitrophenyl)propan-1-ol;hydrochloride
CID 171198277
3-(4-nitrophenyl)-N-propylbutan-2-amine
CID 63200093
(1R,2R)-2-(4-aminobutylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 66658329

Frequently Asked Questions

What is the IUPAC name of 2-[[(S)-hydroxy-(4-nitrophenyl)methyl]amino]ethanol?
The IUPAC name of 2-[[(S)-hydroxy-(4-nitrophenyl)methyl]amino]ethanol (CID 169208839) is 2-[[(S)-hydroxy-(4-nitrophenyl)methyl]amino]ethanol.
What is the SMILES notation for 2-[[(S)-hydroxy-(4-nitrophenyl)methyl]amino]ethanol?
The canonical SMILES for 2-[[(S)-hydroxy-(4-nitrophenyl)methyl]amino]ethanol is O=[N+]([O-])c1ccc([C@H](O)NCCO)cc1.
What is the InChIKey of 2-[[(S)-hydroxy-(4-nitrophenyl)methyl]amino]ethanol?
The InChIKey is CSXSQKJWSMVAMT-VIFPVBQESA-N. The full InChI is InChI=1S/C9H12N2O4/c12-6-5-10-9(13)7-1-3-8(4-2-7)11(14)15/h1-4,9-10,12-13H,5-6H2/t9-/m0/s1.
What are the key properties of 2-[[(S)-hydroxy-(4-nitrophenyl)methyl]amino]ethanol?
2-[[(S)-hydroxy-(4-nitrophenyl)methyl]amino]ethanol has a molecular weight of 212.20 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(S)-hydroxy-(4-nitrophenyl)methyl]amino]ethanol is sourced from PubChem (CID 169208839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).