N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-5-nitropyridin-2-amine

C15H16FN3O4 — CID 133314590

IUPACN-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-5-nitropyridin-2-amine
SMILESCOc1cc(F)c(C(C)Nc2ccc([N+](=O)[O-])cn2)cc1OC
InChIInChI=1S/C15H16FN3O4/c1-9(18-15-5-4-10(8-17-15)19(20)21)11-6-13(22-2)14(23-3)7-12(11)16/h4-9H,1-3H3,(H,17,18)
InChIKeyOBEYYBOGXGJSPN-UHFFFAOYSA-N
MW321.31 g/mol
LogP3.32
Rot. Bonds6

About N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-5-nitropyridin-2-amine

N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-5-nitropyridin-2-amine (PubChem CID 133314590) has the molecular formula C15H16FN3O4 and a molecular weight of 321.31 g/mol. Its IUPAC name is N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-5-nitropyridin-2-amine
PubChem CID133314590
Molecular FormulaC15H16FN3O4
Molecular Weight321.31 g/mol
Exact Mass321.11
IUPAC NameN-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-5-nitropyridin-2-amine
SMILESCOc1cc(F)c(C(C)Nc2ccc([N+](=O)[O-])cn2)cc1OC
InChIInChI=1S/C15H16FN3O4/c1-9(18-15-5-4-10(8-17-15)19(20)21)11-6-13(22-2)14(23-3)7-12(11)16/h4-9H,1-3H3,(H,17,18)
InChIKeyOBEYYBOGXGJSPN-UHFFFAOYSA-N
XLogP3.32
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 53.32
H-Bond Donors ≤ 51
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

N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 28544299
N-[(1R)-1-(4-chlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 30640632
5-nitro-N-(1-phenylethyl)pyridin-2-amine
CID 571172
N-[(1S)-1-(3-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 7230667
N-[1-(3,4-dipropoxyphenyl)ethyl]-5-nitropyridin-2-amine
CID 45351788
N-[(1R)-1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
CID 30994278
5-nitro-N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]pyridin-2-amine
CID 99802719
N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-4-methylpyrimidin-2-amine
CID 133304370
N-[1-(2-fluorophenyl)ethyl]-2-methoxy-5-nitroaniline
CID 43717791
N-[1-(2-fluorophenyl)ethyl]-2-methoxy-4-nitroaniline
CID 43720078
(1S,2S)-1-(4-fluorophenyl)-2-[(5-nitro-2-pyridinyl)amino]propan-1-ol
CID 95624699
N-(2,5-dimethoxyphenyl)-5-nitropyridin-2-amine
CID 3750418

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-5-nitropyridin-2-amine (CID 133314590) is N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-5-nitropyridin-2-amine is COc1cc(F)c(C(C)Nc2ccc([N+](=O)[O-])cn2)cc1OC.
What is the InChIKey of N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-5-nitropyridin-2-amine?
The InChIKey is OBEYYBOGXGJSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O4/c1-9(18-15-5-4-10(8-17-15)19(20)21)11-6-13(22-2)14(23-3)7-12(11)16/h4-9H,1-3H3,(H,17,18).
What are the key properties of N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-5-nitropyridin-2-amine?
N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-5-nitropyridin-2-amine has a molecular weight of 321.31 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 133314590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).