1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol

C12H18N2O4 — CID 54879711

IUPAC1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
SMILESCCN(CCO)c1ccc(C(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-3-13(6-7-15)11-5-4-10(9(2)16)8-12(11)14(17)18/h4-5,8-9,15-16H,3,6-7H2,1-2H3
InChIKeySJOKZFQKQJBWIW-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.47
Rot. Bonds6

About 1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol

1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol (PubChem CID 54879711) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
PubChem CID54879711
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
SMILESCCN(CCO)c1ccc(C(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-3-13(6-7-15)11-5-4-10(9(2)16)8-12(11)14(17)18/h4-5,8-9,15-16H,3,6-7H2,1-2H3
InChIKeySJOKZFQKQJBWIW-UHFFFAOYSA-N
XLogP1.47
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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

(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol
CID 63371664
1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanol
CID 43506071
(1R)-1-[4-[cyclopropylmethyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 63955404
(1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 78939538
1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 43506171
(1S)-1-[4-[cyclobutylmethyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 107399696
(1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
CID 63372699
1-[4-[cyclopropylmethyl(propyl)amino]-3-nitrophenyl]ethanol
CID 61445178
1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 43506131
(1S)-1-[3-chloro-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol
CID 78939886
(1S)-1-[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 78938217
1-[4-[methyl(pentan-2-yl)amino]-3-nitrophenyl]ethanol
CID 43572330

Frequently Asked Questions

What is the IUPAC name of 1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol?
The IUPAC name of 1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol (CID 54879711) is 1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol.
What is the SMILES notation for 1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol?
The canonical SMILES for 1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol is CCN(CCO)c1ccc(C(C)O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol?
The InChIKey is SJOKZFQKQJBWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-13(6-7-15)11-5-4-10(9(2)16)8-12(11)14(17)18/h4-5,8-9,15-16H,3,6-7H2,1-2H3.
What are the key properties of 1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol?
1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol has a molecular weight of 254.29 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol is sourced from PubChem (CID 54879711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).