1-(4-fluorophenoxy)-3-[1-(3-nitrophenyl)ethylamino]propan-2-ol

C17H19FN2O4 — CID 111521856

IUPAC1-(4-fluorophenoxy)-3-[1-(3-nitrophenyl)ethylamino]propan-2-ol
SMILESCC(NCC(O)COc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19FN2O4/c1-12(13-3-2-4-15(9-13)20(22)23)19-10-16(21)11-24-17-7-5-14(18)6-8-17/h2-9,12,16,19,21H,10-11H2,1H3
InChIKeyCTQYZJRZPIULMD-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.82
Rot. Bonds8

About 1-(4-fluorophenoxy)-3-[1-(3-nitrophenyl)ethylamino]propan-2-ol

1-(4-fluorophenoxy)-3-[1-(3-nitrophenyl)ethylamino]propan-2-ol (PubChem CID 111521856) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is 1-(4-fluorophenoxy)-3-[1-(3-nitrophenyl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-(4-fluorophenoxy)-3-[1-(3-nitrophenyl)ethylamino]propan-2-ol
PubChem CID111521856
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC Name1-(4-fluorophenoxy)-3-[1-(3-nitrophenyl)ethylamino]propan-2-ol
SMILESCC(NCC(O)COc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19FN2O4/c1-12(13-3-2-4-15(9-13)20(22)23)19-10-16(21)11-24-17-7-5-14(18)6-8-17/h2-9,12,16,19,21H,10-11H2,1H3
InChIKeyCTQYZJRZPIULMD-UHFFFAOYSA-N
XLogP2.82
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
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

(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-(3-nitrophenoxy)propan-2-ol
CID 8009094
2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)ethyl]butane-1,2-diamine
CID 43205589
1-(2-nitrophenoxy)-3-(1-phenylethylamino)propan-2-ol
CID 3409707
4-[1-(3-nitrophenyl)ethylamino]butan-2-ol
CID 64912592
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
2-(3,4-difluorophenoxy)-1-(3-nitrophenyl)ethanol
CID 109414949
1-(4-fluorophenoxy)-3-[[(1R)-1-pyridin-2-ylethyl]amino]propan-2-ol
CID 81391897
N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
CID 43200769
(2S)-1-(4-methoxyphenoxy)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 7025078
1-(4-bromophenoxy)-3-[1-(3-chlorophenyl)ethylamino]propan-2-ol;hydrochloride
CID 138960458
2-cyclopropyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 115667947
1-(4-fluorophenoxy)-3-(1-hydroxypropan-2-ylamino)propan-2-ol
CID 60909045

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenoxy)-3-[1-(3-nitrophenyl)ethylamino]propan-2-ol?
The IUPAC name of 1-(4-fluorophenoxy)-3-[1-(3-nitrophenyl)ethylamino]propan-2-ol (CID 111521856) is 1-(4-fluorophenoxy)-3-[1-(3-nitrophenyl)ethylamino]propan-2-ol.
What is the SMILES notation for 1-(4-fluorophenoxy)-3-[1-(3-nitrophenyl)ethylamino]propan-2-ol?
The canonical SMILES for 1-(4-fluorophenoxy)-3-[1-(3-nitrophenyl)ethylamino]propan-2-ol is CC(NCC(O)COc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-fluorophenoxy)-3-[1-(3-nitrophenyl)ethylamino]propan-2-ol?
The InChIKey is CTQYZJRZPIULMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O4/c1-12(13-3-2-4-15(9-13)20(22)23)19-10-16(21)11-24-17-7-5-14(18)6-8-17/h2-9,12,16,19,21H,10-11H2,1H3.
What are the key properties of 1-(4-fluorophenoxy)-3-[1-(3-nitrophenyl)ethylamino]propan-2-ol?
1-(4-fluorophenoxy)-3-[1-(3-nitrophenyl)ethylamino]propan-2-ol has a molecular weight of 334.35 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenoxy)-3-[1-(3-nitrophenyl)ethylamino]propan-2-ol is sourced from PubChem (CID 111521856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).