5-bromo-N-[2-(3-methylmorpholin-4-yl)propyl]-2-nitroaniline

C14H20BrN3O3 — CID 133388859

IUPAC5-bromo-N-[2-(3-methylmorpholin-4-yl)propyl]-2-nitroaniline
SMILESCC(CNc1cc(Br)ccc1[N+](=O)[O-])N1CCOCC1C
InChIInChI=1S/C14H20BrN3O3/c1-10(17-5-6-21-9-11(17)2)8-16-13-7-12(15)3-4-14(13)18(19)20/h3-4,7,10-11,16H,5-6,8-9H2,1-2H3
InChIKeySPGPPVHUVBJIGU-UHFFFAOYSA-N
MW358.24 g/mol
LogP2.88
Rot. Bonds5

About 5-bromo-N-[2-(3-methylmorpholin-4-yl)propyl]-2-nitroaniline

5-bromo-N-[2-(3-methylmorpholin-4-yl)propyl]-2-nitroaniline (PubChem CID 133388859) has the molecular formula C14H20BrN3O3 and a molecular weight of 358.24 g/mol. Its IUPAC name is 5-bromo-N-[2-(3-methylmorpholin-4-yl)propyl]-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-N-[2-(3-methylmorpholin-4-yl)propyl]-2-nitroaniline
PubChem CID133388859
Molecular FormulaC14H20BrN3O3
Molecular Weight358.24 g/mol
Exact Mass357.07
IUPAC Name5-bromo-N-[2-(3-methylmorpholin-4-yl)propyl]-2-nitroaniline
SMILESCC(CNc1cc(Br)ccc1[N+](=O)[O-])N1CCOCC1C
InChIInChI=1S/C14H20BrN3O3/c1-10(17-5-6-21-9-11(17)2)8-16-13-7-12(15)3-4-14(13)18(19)20/h3-4,7,10-11,16H,5-6,8-9H2,1-2H3
InChIKeySPGPPVHUVBJIGU-UHFFFAOYSA-N
XLogP2.88
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 52.88
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

3-(difluoromethoxy)-N-[2-(3-methylmorpholin-4-yl)propyl]-4-nitroaniline
CID 133352666
(2S)-2-[(3R)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4-nitrophenyl)ethyl]propan-1-amine
CID 97322388
5-bromo-N-(2-methoxypropyl)-2-nitroaniline
CID 102699028
2-ethylsulfonyl-N-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]aniline
CID 99858133
1,3-dimethyl-N-[(2S)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-4-nitropyrazol-5-amine
CID 96527248
3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid
CID 65341666
methyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate
CID 129386364
1-(5-bromo-2-nitroanilino)-3-methylpentan-2-ol
CID 133388869
5-bromo-2-nitro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]aniline
CID 65341682
5-bromo-N-[(2R)-4-(3,3-dimethyloxiran-2-yl)-2-methylbutyl]-2-nitroaniline
CID 163211561
3-methyl-N-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-2-nitrobenzamide
CID 95339521
1-(5-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 133388787

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(3-methylmorpholin-4-yl)propyl]-2-nitroaniline?
The IUPAC name of 5-bromo-N-[2-(3-methylmorpholin-4-yl)propyl]-2-nitroaniline (CID 133388859) is 5-bromo-N-[2-(3-methylmorpholin-4-yl)propyl]-2-nitroaniline.
What is the SMILES notation for 5-bromo-N-[2-(3-methylmorpholin-4-yl)propyl]-2-nitroaniline?
The canonical SMILES for 5-bromo-N-[2-(3-methylmorpholin-4-yl)propyl]-2-nitroaniline is CC(CNc1cc(Br)ccc1[N+](=O)[O-])N1CCOCC1C.
What is the InChIKey of 5-bromo-N-[2-(3-methylmorpholin-4-yl)propyl]-2-nitroaniline?
The InChIKey is SPGPPVHUVBJIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3/c1-10(17-5-6-21-9-11(17)2)8-16-13-7-12(15)3-4-14(13)18(19)20/h3-4,7,10-11,16H,5-6,8-9H2,1-2H3.
What are the key properties of 5-bromo-N-[2-(3-methylmorpholin-4-yl)propyl]-2-nitroaniline?
5-bromo-N-[2-(3-methylmorpholin-4-yl)propyl]-2-nitroaniline has a molecular weight of 358.24 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(3-methylmorpholin-4-yl)propyl]-2-nitroaniline is sourced from PubChem (CID 133388859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).