N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]ethanamine

C15H18FN3O2 — CID 79109027

IUPACN-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]ethanamine
SMILESCCNC(C)c1ccn(Cc2cc(F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H18FN3O2/c1-3-17-11(2)12-6-7-18(9-12)10-13-8-14(16)4-5-15(13)19(20)21/h4-9,11,17H,3,10H2,1-2H3
InChIKeyJFJOVPJFJPAUOU-UHFFFAOYSA-N
MW291.33 g/mol
LogP3.25
Rot. Bonds6

About N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]ethanamine

N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]ethanamine (PubChem CID 79109027) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]ethanamine
PubChem CID79109027
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC NameN-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]ethanamine
SMILESCCNC(C)c1ccn(Cc2cc(F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H18FN3O2/c1-3-17-11(2)12-6-7-18(9-12)10-13-8-14(16)4-5-15(13)19(20)21/h4-9,11,17H,3,10H2,1-2H3
InChIKeyJFJOVPJFJPAUOU-UHFFFAOYSA-N
XLogP3.25
TPSA60.10 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 ≤ 53.25
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]pyrazol-4-yl]ethanamine
CID 62731244
1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109513
N-[[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 66405526
1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-2-amine
CID 66399693
1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]-N-methylethanamine
CID 62732140
N-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pentan-2-amine
CID 61000465
(1S)-1-(4-chlorophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81356643
(1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81357064
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
1-[(5-fluoro-2-methylphenyl)methyl]-3-nitropyridin-4-one
CID 99825201
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine
CID 79108322
3-[(5-fluoro-2-nitrophenyl)methyl]-N-methylpentan-2-amine
CID 54897368

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]ethanamine?
The IUPAC name of N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]ethanamine (CID 79109027) is N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]ethanamine.
What is the SMILES notation for N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]ethanamine?
The canonical SMILES for N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]ethanamine is CCNC(C)c1ccn(Cc2cc(F)ccc2[N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]ethanamine?
The InChIKey is JFJOVPJFJPAUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-3-17-11(2)12-6-7-18(9-12)10-13-8-14(16)4-5-15(13)19(20)21/h4-9,11,17H,3,10H2,1-2H3.
What are the key properties of N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]ethanamine?
N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]ethanamine has a molecular weight of 291.33 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]ethanamine is sourced from PubChem (CID 79109027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).