4-[[3-(2-bromoethyl)-2-nitrophenyl]methyl]morpholine

C13H17BrN2O3 — CID 175272767

IUPAC4-[[3-(2-bromoethyl)-2-nitrophenyl]methyl]morpholine
SMILESO=[N+]([O-])c1c(CCBr)cccc1CN1CCOCC1
InChIInChI=1S/C13H17BrN2O3/c14-5-4-11-2-1-3-12(13(11)16(17)18)10-15-6-8-19-9-7-15/h1-3H,4-10H2
InChIKeyWITXWKIXLWTHMF-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.36
Rot. Bonds5

About 4-[[3-(2-bromoethyl)-2-nitrophenyl]methyl]morpholine

4-[[3-(2-bromoethyl)-2-nitrophenyl]methyl]morpholine (PubChem CID 175272767) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 4-[[3-(2-bromoethyl)-2-nitrophenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[3-(2-bromoethyl)-2-nitrophenyl]methyl]morpholine
PubChem CID175272767
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name4-[[3-(2-bromoethyl)-2-nitrophenyl]methyl]morpholine
SMILESO=[N+]([O-])c1c(CCBr)cccc1CN1CCOCC1
InChIInChI=1S/C13H17BrN2O3/c14-5-4-11-2-1-3-12(13(11)16(17)18)10-15-6-8-19-9-7-15/h1-3H,4-10H2
InChIKeyWITXWKIXLWTHMF-UHFFFAOYSA-N
XLogP2.36
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

1-[(3-bromo-2-nitrophenyl)methyl]-4-methylpiperazine
CID 155387476
2-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline
CID 107350670
2-bromo-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 63679084
ethane;4-[(2-methylphenyl)methyl]morpholine
CID 142083627
4-[(3-bromo-2-fluorophenyl)methyl]morpholine
CID 70699667
5-ethyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitro-1H-pyrazole-3-carboxamide
CID 138993303
1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(3-nitrophenyl)urea
CID 24626912
4-[[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methyl]morpholine
CID 13041711
2-(2-bromoethyl)-1-nitronaphthalene
CID 18370855
7,13-bis[(2-methoxy-4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane
CID 72950986
1-(bromomethyl)-4-nitrobenzene;4-(morpholin-4-ylmethyl)aniline
CID 160506473
2-(morpholin-4-ylmethyl)benzohydrazide
CID 28985199

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-bromoethyl)-2-nitrophenyl]methyl]morpholine?
The IUPAC name of 4-[[3-(2-bromoethyl)-2-nitrophenyl]methyl]morpholine (CID 175272767) is 4-[[3-(2-bromoethyl)-2-nitrophenyl]methyl]morpholine.
What is the SMILES notation for 4-[[3-(2-bromoethyl)-2-nitrophenyl]methyl]morpholine?
The canonical SMILES for 4-[[3-(2-bromoethyl)-2-nitrophenyl]methyl]morpholine is O=[N+]([O-])c1c(CCBr)cccc1CN1CCOCC1.
What is the InChIKey of 4-[[3-(2-bromoethyl)-2-nitrophenyl]methyl]morpholine?
The InChIKey is WITXWKIXLWTHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c14-5-4-11-2-1-3-12(13(11)16(17)18)10-15-6-8-19-9-7-15/h1-3H,4-10H2.
What are the key properties of 4-[[3-(2-bromoethyl)-2-nitrophenyl]methyl]morpholine?
4-[[3-(2-bromoethyl)-2-nitrophenyl]methyl]morpholine has a molecular weight of 329.19 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-bromoethyl)-2-nitrophenyl]methyl]morpholine is sourced from PubChem (CID 175272767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).