1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine

C15H18FN3O2 — CID 79109513

IUPAC1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(N)c1ccn(Cc2cc(F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H18FN3O2/c1-2-3-14(17)11-6-7-18(9-11)10-12-8-13(16)4-5-15(12)19(20)21/h4-9,14H,2-3,10,17H2,1H3
InChIKeyIEKARWPVGVQCPM-UHFFFAOYSA-N
MW291.33 g/mol
LogP3.38
Rot. Bonds6

About 1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine

1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine (PubChem CID 79109513) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is 1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine.

Molecular Properties

Compound Name1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine
PubChem CID79109513
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Name1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(N)c1ccn(Cc2cc(F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H18FN3O2/c1-2-3-14(17)11-6-7-18(9-11)10-12-8-13(16)4-5-15(12)19(20)21/h4-9,14H,2-3,10,17H2,1H3
InChIKeyIEKARWPVGVQCPM-UHFFFAOYSA-N
XLogP3.38
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]ethanamine
CID 79109027
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 114382308
1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-2-amine
CID 66399693
N-[[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 66405526
4-fluoro-2-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]benzonitrile
CID 107906607
1-[1-[(2,6-difluorophenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 114930925
4-fluoro-2-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile
CID 107906707
2-(3-chlorohexyl)-4-fluoro-1-nitrobenzene
CID 55135169
1-[(5-fluoro-2-methylphenyl)methyl]-3-nitropyridin-4-one
CID 99825201
1-[1-[(2,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109874
N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]ethanamine
CID 62731244
1-(5-fluoro-2-nitrophenyl)-4-methylpentan-3-amine
CID 43443720

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine?
The IUPAC name of 1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine (CID 79109513) is 1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine.
What is the SMILES notation for 1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine?
The canonical SMILES for 1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine is CCCC(N)c1ccn(Cc2cc(F)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine?
The InChIKey is IEKARWPVGVQCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-2-3-14(17)11-6-7-18(9-11)10-12-8-13(16)4-5-15(12)19(20)21/h4-9,14H,2-3,10,17H2,1H3.
What are the key properties of 1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine?
1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine has a molecular weight of 291.33 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine is sourced from PubChem (CID 79109513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).