1-cyclopropyl-2-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]ethanol

C13H18N2O4 — CID 115344990

IUPAC1-cyclopropyl-2-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]ethanol
SMILESO=[N+]([O-])c1ccc(C(O)CNCC(O)C2CC2)cc1
InChIInChI=1S/C13H18N2O4/c16-12(9-1-2-9)7-14-8-13(17)10-3-5-11(6-4-10)15(18)19/h3-6,9,12-14,16-17H,1-2,7-8H2
InChIKeyHXJGVKDYDREDNT-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.99
Rot. Bonds7

About 1-cyclopropyl-2-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]ethanol

1-cyclopropyl-2-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]ethanol (PubChem CID 115344990) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-cyclopropyl-2-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]ethanol.

Molecular Properties

Compound Name1-cyclopropyl-2-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]ethanol
PubChem CID115344990
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name1-cyclopropyl-2-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]ethanol
SMILESO=[N+]([O-])c1ccc(C(O)CNCC(O)C2CC2)cc1
InChIInChI=1S/C13H18N2O4/c16-12(9-1-2-9)7-14-8-13(17)10-3-5-11(6-4-10)15(18)19/h3-6,9,12-14,16-17H,1-2,7-8H2
InChIKeyHXJGVKDYDREDNT-UHFFFAOYSA-N
XLogP0.99
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.99
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

(2R)-3-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]propane-1,2-diol
CID 97170776
2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol
CID 115406788
1-cyclopropyl-2-[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]ethanol
CID 63296177
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropanecarboxamide
CID 94052165
N-(2-cyclopropyl-2-hydroxyethyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 63295381
N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclobutanecarboxamide
CID 51716100
2-(2-methoxyethylamino)-1-(4-nitrophenyl)ethanol
CID 113220606
2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol
CID 78914202
2-[(3,5-dimethylcyclohexyl)amino]-1-(4-nitrophenyl)ethanol
CID 115338787
1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylbutan-2-ol
CID 115345025
2-[[2-(hydroxymethyl)cyclopentyl]amino]-1-(4-nitrophenyl)ethanol
CID 106360676
2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol
CID 81344643

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]ethanol?
The IUPAC name of 1-cyclopropyl-2-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]ethanol (CID 115344990) is 1-cyclopropyl-2-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]ethanol.
What is the SMILES notation for 1-cyclopropyl-2-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]ethanol?
The canonical SMILES for 1-cyclopropyl-2-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]ethanol is O=[N+]([O-])c1ccc(C(O)CNCC(O)C2CC2)cc1.
What is the InChIKey of 1-cyclopropyl-2-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]ethanol?
The InChIKey is HXJGVKDYDREDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c16-12(9-1-2-9)7-14-8-13(17)10-3-5-11(6-4-10)15(18)19/h3-6,9,12-14,16-17H,1-2,7-8H2.
What are the key properties of 1-cyclopropyl-2-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]ethanol?
1-cyclopropyl-2-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]ethanol has a molecular weight of 266.30 g/mol, XLogP of 0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]ethanol is sourced from PubChem (CID 115344990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).