N-[(5-bromo-2-nitrophenyl)methyl]-2-but-3-enoxyethanamine

C13H17BrN2O3 — CID 103859207

IUPACN-[(5-bromo-2-nitrophenyl)methyl]-2-but-3-enoxyethanamine
SMILESC=CCCOCCNCc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O3/c1-2-3-7-19-8-6-15-10-11-9-12(14)4-5-13(11)16(17)18/h2,4-5,9,15H,1,3,6-8,10H2
InChIKeyXCROKFTVEPEVJR-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.04
Rot. Bonds9

About N-[(5-bromo-2-nitrophenyl)methyl]-2-but-3-enoxyethanamine

N-[(5-bromo-2-nitrophenyl)methyl]-2-but-3-enoxyethanamine (PubChem CID 103859207) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is N-[(5-bromo-2-nitrophenyl)methyl]-2-but-3-enoxyethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-nitrophenyl)methyl]-2-but-3-enoxyethanamine
PubChem CID103859207
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC NameN-[(5-bromo-2-nitrophenyl)methyl]-2-but-3-enoxyethanamine
SMILESC=CCCOCCNCc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O3/c1-2-3-7-19-8-6-15-10-11-9-12(14)4-5-13(11)16(17)18/h2,4-5,9,15H,1,3,6-8,10H2
InChIKeyXCROKFTVEPEVJR-UHFFFAOYSA-N
XLogP3.04
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103952761
5-bromo-N-(2-but-3-enoxyethyl)-2-nitroaniline
CID 103853707
2-[2-[(4-bromo-2-nitrophenyl)methylamino]ethoxy]ethanol
CID 114381269
2-but-3-enoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 106401992
4-bromo-1-but-3-enoxy-2-nitrobenzene
CID 61374931
2-but-3-enoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 103854499
2-but-3-enoxy-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine
CID 106401328
4-(2-but-3-enoxyethylamino)-3-nitrobenzaldehyde
CID 106405179
N-[(5-bromo-2-fluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 61301011
1-(5-bromo-2-nitrophenyl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 113340228
N-[(4-bromo-2-nitrophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 114381520
4-bromo-N-(2-but-3-enoxyethyl)-2-hydroxybenzamide
CID 103857022

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-nitrophenyl)methyl]-2-but-3-enoxyethanamine?
The IUPAC name of N-[(5-bromo-2-nitrophenyl)methyl]-2-but-3-enoxyethanamine (CID 103859207) is N-[(5-bromo-2-nitrophenyl)methyl]-2-but-3-enoxyethanamine.
What is the SMILES notation for N-[(5-bromo-2-nitrophenyl)methyl]-2-but-3-enoxyethanamine?
The canonical SMILES for N-[(5-bromo-2-nitrophenyl)methyl]-2-but-3-enoxyethanamine is C=CCCOCCNCc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(5-bromo-2-nitrophenyl)methyl]-2-but-3-enoxyethanamine?
The InChIKey is XCROKFTVEPEVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-2-3-7-19-8-6-15-10-11-9-12(14)4-5-13(11)16(17)18/h2,4-5,9,15H,1,3,6-8,10H2.
What are the key properties of N-[(5-bromo-2-nitrophenyl)methyl]-2-but-3-enoxyethanamine?
N-[(5-bromo-2-nitrophenyl)methyl]-2-but-3-enoxyethanamine has a molecular weight of 329.19 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-nitrophenyl)methyl]-2-but-3-enoxyethanamine is sourced from PubChem (CID 103859207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).