4-fluoro-5-methoxy-2-nitro-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]aniline

C16H18FN3O4 — CID 133374159

IUPAC4-fluoro-5-methoxy-2-nitro-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]aniline
SMILESCOc1cc(NCc2ccc(OC(C)C)nc2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C16H18FN3O4/c1-10(2)24-16-5-4-11(9-19-16)8-18-13-7-15(23-3)12(17)6-14(13)20(21)22/h4-7,9-10,18H,8H2,1-3H3
InChIKeyMKXDLIBWBAZTTF-UHFFFAOYSA-N
MW335.34 g/mol
LogP3.54
Rot. Bonds7

About 4-fluoro-5-methoxy-2-nitro-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]aniline

4-fluoro-5-methoxy-2-nitro-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]aniline (PubChem CID 133374159) has the molecular formula C16H18FN3O4 and a molecular weight of 335.34 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-2-nitro-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]aniline.

Molecular Properties

Compound Name4-fluoro-5-methoxy-2-nitro-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]aniline
PubChem CID133374159
Molecular FormulaC16H18FN3O4
Molecular Weight335.34 g/mol
Exact Mass335.13
IUPAC Name4-fluoro-5-methoxy-2-nitro-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]aniline
SMILESCOc1cc(NCc2ccc(OC(C)C)nc2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C16H18FN3O4/c1-10(2)24-16-5-4-11(9-19-16)8-18-13-7-15(23-3)12(17)6-14(13)20(21)22/h4-7,9-10,18H,8H2,1-3H3
InChIKeyMKXDLIBWBAZTTF-UHFFFAOYSA-N
XLogP3.54
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 53.54
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

4-fluoro-5-methoxy-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133359901
4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline
CID 133360961
N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133411347
4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 133374248
N-[[2-(difluoromethoxy)phenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133373351
1-[4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]piperidin-2-one
CID 133360064
4-fluoro-5-methoxy-2-nitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]aniline
CID 133374218
4-fluoro-5-methoxy-N-[2-(2-methoxyphenyl)propyl]-2-nitroaniline
CID 133361069
N-[(2-ethoxyphenyl)methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133360040
N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133406273
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline
CID 60750898
1-(4-methoxy-3-nitrophenyl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine
CID 119124814

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methoxy-2-nitro-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]aniline?
The IUPAC name of 4-fluoro-5-methoxy-2-nitro-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]aniline (CID 133374159) is 4-fluoro-5-methoxy-2-nitro-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]aniline.
What is the SMILES notation for 4-fluoro-5-methoxy-2-nitro-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]aniline?
The canonical SMILES for 4-fluoro-5-methoxy-2-nitro-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]aniline is COc1cc(NCc2ccc(OC(C)C)nc2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-fluoro-5-methoxy-2-nitro-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]aniline?
The InChIKey is MKXDLIBWBAZTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O4/c1-10(2)24-16-5-4-11(9-19-16)8-18-13-7-15(23-3)12(17)6-14(13)20(21)22/h4-7,9-10,18H,8H2,1-3H3.
What are the key properties of 4-fluoro-5-methoxy-2-nitro-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]aniline?
4-fluoro-5-methoxy-2-nitro-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]aniline has a molecular weight of 335.34 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methoxy-2-nitro-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]aniline is sourced from PubChem (CID 133374159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).