1-(4-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol

C18H16FN3O3 — CID 133436636

IUPAC1-(4-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
SMILESCc1cc(NCC(O)c2ccc(F)cc2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C18H16FN3O3/c1-11-9-15(14-3-2-4-16(22(24)25)18(14)21-11)20-10-17(23)12-5-7-13(19)8-6-12/h2-9,17,23H,10H2,1H3,(H,20,21)
InChIKeyBSLTXLGWXSVAJR-UHFFFAOYSA-N
MW341.34 g/mol
LogP3.74
Rot. Bonds5

About 1-(4-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol

1-(4-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol (PubChem CID 133436636) has the molecular formula C18H16FN3O3 and a molecular weight of 341.34 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
PubChem CID133436636
Molecular FormulaC18H16FN3O3
Molecular Weight341.34 g/mol
Exact Mass341.12
IUPAC Name1-(4-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
SMILESCc1cc(NCC(O)c2ccc(F)cc2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C18H16FN3O3/c1-11-9-15(14-3-2-4-16(22(24)25)18(14)21-11)20-10-17(23)12-5-7-13(19)8-6-12/h2-9,17,23H,10H2,1H3,(H,20,21)
InChIKeyBSLTXLGWXSVAJR-UHFFFAOYSA-N
XLogP3.74
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.74
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

1-[4-(difluoromethoxy)phenyl]-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
CID 133437406
1-(2,6-difluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
CID 133437468
1-(2-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
CID 133436618
N-benzyl-3-[(2-methyl-8-nitroquinolin-4-yl)amino]propanamide
CID 133437017
2-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-8-nitroquinolin-4-amine
CID 133436733
N-(4-methoxy-2,2-dimethylbutyl)-2-methyl-8-nitroquinolin-4-amine
CID 133459651
1-(4-fluorophenyl)-2-(naphthalen-1-ylamino)ethanol
CID 60720496
[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]urea
CID 133436481
2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-8-nitroquinolin-4-amine
CID 133437241
N-[3-(benzenesulfonyl)propyl]-2-methyl-8-nitroquinolin-4-amine
CID 133436942
2-methyl-8-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]quinolin-4-amine
CID 133436604
2-[(2-methyl-8-nitroquinolin-4-yl)amino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 133436969

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol?
The IUPAC name of 1-(4-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol (CID 133436636) is 1-(4-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol?
The canonical SMILES for 1-(4-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol is Cc1cc(NCC(O)c2ccc(F)cc2)c2cccc([N+](=O)[O-])c2n1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol?
The InChIKey is BSLTXLGWXSVAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3/c1-11-9-15(14-3-2-4-16(22(24)25)18(14)21-11)20-10-17(23)12-5-7-13(19)8-6-12/h2-9,17,23H,10H2,1H3,(H,20,21).
What are the key properties of 1-(4-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol?
1-(4-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol has a molecular weight of 341.34 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol is sourced from PubChem (CID 133436636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).