1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine

C13H15BrN4O2 — CID 166390830

IUPAC1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCC(NCc1cnn(C)c1)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15BrN4O2/c1-9(15-6-10-7-16-17(2)8-10)12-4-3-11(14)5-13(12)18(19)20/h3-5,7-9,15H,6H2,1-2H3
InChIKeyDHXGXJZTEVYTHM-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.94
Rot. Bonds5

About 1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine

1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine (PubChem CID 166390830) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is 1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
PubChem CID166390830
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC Name1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCC(NCc1cnn(C)c1)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15BrN4O2/c1-9(15-6-10-7-16-17(2)8-10)12-4-3-11(14)5-13(12)18(19)20/h3-5,7-9,15H,6H2,1-2H3
InChIKeyDHXGXJZTEVYTHM-UHFFFAOYSA-N
XLogP2.94
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.94
H-Bond Donors ≤ 51
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

4-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline
CID 78918460
(1S)-1-(2,4-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 28600399
1-(2,4-difluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 43224040
1-[4-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-ethylethanamine
CID 102947792
1-(4-bromothiophen-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 107167308
1-[4-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine
CID 103000046
3-methyl-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine
CID 43085339
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-bromophenyl)ethanamine
CID 104916357
1-(4-bromo-2-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 82775829
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
CID 114382579
(1R)-1-(furan-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 81402958
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 104916353

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine (CID 166390830) is 1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine is CC(NCc1cnn(C)c1)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is DHXGXJZTEVYTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-9(15-6-10-7-16-17(2)8-10)12-4-3-11(14)5-13(12)18(19)20/h3-5,7-9,15H,6H2,1-2H3.
What are the key properties of 1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 339.19 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 166390830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).