1-(4-fluorophenoxy)-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol

C18H16FN3O4 — CID 133272703

IUPAC1-(4-fluorophenoxy)-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol
SMILESO=[N+]([O-])c1ccc(NCC(O)COc2ccc(F)cc2)c2ncccc12
InChIInChI=1S/C18H16FN3O4/c19-12-3-5-14(6-4-12)26-11-13(23)10-21-16-7-8-17(22(24)25)15-2-1-9-20-18(15)16/h1-9,13,21,23H,10-11H2
InChIKeyDEOLAYLUPWVBBM-UHFFFAOYSA-N
MW357.34 g/mol
LogP3.13
Rot. Bonds7

About 1-(4-fluorophenoxy)-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol

1-(4-fluorophenoxy)-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol (PubChem CID 133272703) has the molecular formula C18H16FN3O4 and a molecular weight of 357.34 g/mol. Its IUPAC name is 1-(4-fluorophenoxy)-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-(4-fluorophenoxy)-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol
PubChem CID133272703
Molecular FormulaC18H16FN3O4
Molecular Weight357.34 g/mol
Exact Mass357.11
IUPAC Name1-(4-fluorophenoxy)-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol
SMILESO=[N+]([O-])c1ccc(NCC(O)COc2ccc(F)cc2)c2ncccc12
InChIInChI=1S/C18H16FN3O4/c19-12-3-5-14(6-4-12)26-11-13(23)10-21-16-7-8-17(22(24)25)15-2-1-9-20-18(15)16/h1-9,13,21,23H,10-11H2
InChIKeyDEOLAYLUPWVBBM-UHFFFAOYSA-N
XLogP3.13
TPSA97.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-fluorophenoxy)-3-[(3-nitro-2-pyridinyl)amino]propan-2-ol
CID 47072410
1-(2-fluorophenyl)-2-[(5-nitroquinolin-8-yl)amino]ethanol
CID 133351529
1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine
CID 3349985
N,2-dimethyl-N'-(5-nitroquinolin-8-yl)propane-1,3-diamine
CID 115302966
N-(2-methylsulfanylpropyl)-5-nitroquinolin-8-amine
CID 115886152
1-N-(5-nitroquinolin-8-yl)butane-1,2-diamine
CID 63731820
7-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-6-nitro-3H-quinazolin-4-one
CID 137261840
N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine
CID 3119298
1-(2-nitroanilino)-3-phenoxypropan-2-ol
CID 23996910
2-[(5-nitroquinolin-8-yl)amino]propane-1,3-diol
CID 65314483
5-nitro-N-[2-(4-propylphenoxy)ethyl]quinolin-8-amine
CID 2867395
1-(2,3-difluoroanilino)-3-(4-fluorophenoxy)propan-2-ol
CID 61074852

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenoxy)-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol?
The IUPAC name of 1-(4-fluorophenoxy)-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol (CID 133272703) is 1-(4-fluorophenoxy)-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol.
What is the SMILES notation for 1-(4-fluorophenoxy)-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol?
The canonical SMILES for 1-(4-fluorophenoxy)-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol is O=[N+]([O-])c1ccc(NCC(O)COc2ccc(F)cc2)c2ncccc12.
What is the InChIKey of 1-(4-fluorophenoxy)-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol?
The InChIKey is DEOLAYLUPWVBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4/c19-12-3-5-14(6-4-12)26-11-13(23)10-21-16-7-8-17(22(24)25)15-2-1-9-20-18(15)16/h1-9,13,21,23H,10-11H2.
What are the key properties of 1-(4-fluorophenoxy)-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol?
1-(4-fluorophenoxy)-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol has a molecular weight of 357.34 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenoxy)-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol is sourced from PubChem (CID 133272703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).