2-bromo-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline

C12H16BrN3O3 — CID 79034182

IUPAC2-bromo-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline
SMILESCN1CCOC(CNc2ccc([N+](=O)[O-])cc2Br)C1
InChIInChI=1S/C12H16BrN3O3/c1-15-4-5-19-10(8-15)7-14-12-3-2-9(16(17)18)6-11(12)13/h2-3,6,10,14H,4-5,7-8H2,1H3
InChIKeyQLAKZEFJHGHPRL-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.10
Rot. Bonds4

About 2-bromo-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline

2-bromo-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline (PubChem CID 79034182) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-bromo-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline
PubChem CID79034182
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name2-bromo-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline
SMILESCN1CCOC(CNc2ccc([N+](=O)[O-])cc2Br)C1
InChIInChI=1S/C12H16BrN3O3/c1-15-4-5-19-10(8-15)7-14-12-3-2-9(16(17)18)6-11(12)13/h2-3,6,10,14H,4-5,7-8H2,1H3
InChIKeyQLAKZEFJHGHPRL-UHFFFAOYSA-N
XLogP2.10
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.10
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

2-[(4-methylmorpholin-2-yl)methylamino]-5-nitrobenzoic acid
CID 79082131
2-chloro-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-4-nitroaniline
CID 94825699
N-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-methylsulfonyl-2-nitroaniline
CID 95047975
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine
CID 103350892
4-fluoro-5-methoxy-N-[(4-methylmorpholin-2-yl)methyl]-2-nitroaniline
CID 133360531
2-fluoro-N-[(4-methylmorpholin-2-yl)methyl]-5-nitrobenzamide
CID 79078973
CID 139465682
CID 139465682
2-bromo-4-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990617
2-[(4-methylmorpholin-2-yl)methylamino]benzonitrile
CID 78916182
4-bromo-5-fluoro-1-N-[(4-methylmorpholin-2-yl)methyl]benzene-1,2-diamine
CID 79083379
6-methyl-N-[(4-methylmorpholin-2-yl)methyl]-5-nitropyridin-2-amine
CID 80712207
3-ethoxy-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline
CID 79083323

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline?
The IUPAC name of 2-bromo-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline (CID 79034182) is 2-bromo-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2-bromo-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline is CN1CCOC(CNc2ccc([N+](=O)[O-])cc2Br)C1.
What is the InChIKey of 2-bromo-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline?
The InChIKey is QLAKZEFJHGHPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-15-4-5-19-10(8-15)7-14-12-3-2-9(16(17)18)6-11(12)13/h2-3,6,10,14H,4-5,7-8H2,1H3.
What are the key properties of 2-bromo-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline?
2-bromo-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline has a molecular weight of 330.18 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 79034182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).