N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]-2-methoxyethanamine

C13H17BrN2O4 — CID 63060469

IUPACN-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]-2-methoxyethanamine
SMILESC=C(Br)COc1cc(CNCCOC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O4/c1-10(14)9-20-13-7-11(8-15-5-6-19-2)3-4-12(13)16(17)18/h3-4,7,15H,1,5-6,8-9H2,2H3
InChIKeyNUKBMSUKMHTASS-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.62
Rot. Bonds9

About N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]-2-methoxyethanamine

N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]-2-methoxyethanamine (PubChem CID 63060469) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]-2-methoxyethanamine
PubChem CID63060469
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC NameN-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]-2-methoxyethanamine
SMILESC=C(Br)COc1cc(CNCCOC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O4/c1-10(14)9-20-13-7-11(8-15-5-6-19-2)3-4-12(13)16(17)18/h3-4,7,15H,1,5-6,8-9H2,2H3
InChIKeyNUKBMSUKMHTASS-UHFFFAOYSA-N
XLogP2.62
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]ethanamine
CID 55041393
2-methoxy-N-[[3-(3-methylbut-3-enoxy)-4-nitrophenyl]methyl]ethanamine
CID 114471629
2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]ethanol
CID 63060105
2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 63057045
N-[[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882373
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine
CID 104647009
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine
CID 104647008
N-[[3-(2-chloroprop-2-enoxy)-4-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 63061009
2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]butanenitrile
CID 63058860
N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methoxyethanamine
CID 63055852
N-[(4-cyclopentyloxy-3-nitrophenyl)methyl]-2-methoxyethanamine
CID 63058395
N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-2-methoxyethanamine
CID 55147209

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]-2-methoxyethanamine (CID 63060469) is N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]-2-methoxyethanamine is C=C(Br)COc1cc(CNCCOC)ccc1[N+](=O)[O-].
What is the InChIKey of N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]-2-methoxyethanamine?
The InChIKey is NUKBMSUKMHTASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-10(14)9-20-13-7-11(8-15-5-6-19-2)3-4-12(13)16(17)18/h3-4,7,15H,1,5-6,8-9H2,2H3.
What are the key properties of N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]-2-methoxyethanamine?
N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]-2-methoxyethanamine has a molecular weight of 345.19 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63060469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).