4-bromo-3-methyl-2-nitro-N-[3-(2-phenylmethoxyethoxy)propyl]aniline

C19H23BrN2O4 — CID 156839618

IUPAC4-bromo-3-methyl-2-nitro-N-[3-(2-phenylmethoxyethoxy)propyl]aniline
SMILESCc1c(Br)ccc(NCCCOCCOCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H23BrN2O4/c1-15-17(20)8-9-18(19(15)22(23)24)21-10-5-11-25-12-13-26-14-16-6-3-2-4-7-16/h2-4,6-9,21H,5,10-14H2,1H3
InChIKeyRGWYTEIBFGBQSF-UHFFFAOYSA-N
MW423.31 g/mol
LogP4.70
Rot. Bonds11

About 4-bromo-3-methyl-2-nitro-N-[3-(2-phenylmethoxyethoxy)propyl]aniline

4-bromo-3-methyl-2-nitro-N-[3-(2-phenylmethoxyethoxy)propyl]aniline (PubChem CID 156839618) has the molecular formula C19H23BrN2O4 and a molecular weight of 423.31 g/mol. Its IUPAC name is 4-bromo-3-methyl-2-nitro-N-[3-(2-phenylmethoxyethoxy)propyl]aniline.

Molecular Properties

Compound Name4-bromo-3-methyl-2-nitro-N-[3-(2-phenylmethoxyethoxy)propyl]aniline
PubChem CID156839618
Molecular FormulaC19H23BrN2O4
Molecular Weight423.31 g/mol
Exact Mass422.08
IUPAC Name4-bromo-3-methyl-2-nitro-N-[3-(2-phenylmethoxyethoxy)propyl]aniline
SMILESCc1c(Br)ccc(NCCCOCCOCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H23BrN2O4/c1-15-17(20)8-9-18(19(15)22(23)24)21-10-5-11-25-12-13-26-14-16-6-3-2-4-7-16/h2-4,6-9,21H,5,10-14H2,1H3
InChIKeyRGWYTEIBFGBQSF-UHFFFAOYSA-N
XLogP4.70
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 54.70
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

4-bromo-3-methyl-N-(3-methylsulfonylpropyl)-2-nitroaniline
CID 169261456
4-bromo-3-methyl-1-N-[2-[methyl(3-phenylmethoxypropyl)amino]ethyl]benzene-1,2-diamine
CID 166061905
3-N-methyl-1-N-(3-methyl-2-nitrophenyl)-5-phenylmethoxypentane-1,3-diamine
CID 172732835
1-bromo-2-methyl-4-nitro-3-phenylmethoxybenzene
CID 163353839
1-bromo-2-nitro-4-(3-phenylpropoxymethyl)benzene
CID 115558046
2-[3-(2-methyl-3-nitroanilino)propoxy]ethanol
CID 106306790
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
N-benzyl-3-bromo-2-nitroaniline;ethane
CID 143390921
3-bromo-N-(2-methoxyethyl)-2-nitroaniline
CID 139271980
3-methyl-2-nitro-N-(2-phenoxyethyl)aniline
CID 102604997
N-hydroxy-2-methyl-2-(3-phenylmethoxypropylsulfamoyl)propanamide
CID 18723044
4-chloro-5-ethyl-2-nitro-N-(2-phenylmethoxyethyl)aniline
CID 166558321

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-2-nitro-N-[3-(2-phenylmethoxyethoxy)propyl]aniline?
The IUPAC name of 4-bromo-3-methyl-2-nitro-N-[3-(2-phenylmethoxyethoxy)propyl]aniline (CID 156839618) is 4-bromo-3-methyl-2-nitro-N-[3-(2-phenylmethoxyethoxy)propyl]aniline.
What is the SMILES notation for 4-bromo-3-methyl-2-nitro-N-[3-(2-phenylmethoxyethoxy)propyl]aniline?
The canonical SMILES for 4-bromo-3-methyl-2-nitro-N-[3-(2-phenylmethoxyethoxy)propyl]aniline is Cc1c(Br)ccc(NCCCOCCOCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 4-bromo-3-methyl-2-nitro-N-[3-(2-phenylmethoxyethoxy)propyl]aniline?
The InChIKey is RGWYTEIBFGBQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O4/c1-15-17(20)8-9-18(19(15)22(23)24)21-10-5-11-25-12-13-26-14-16-6-3-2-4-7-16/h2-4,6-9,21H,5,10-14H2,1H3.
What are the key properties of 4-bromo-3-methyl-2-nitro-N-[3-(2-phenylmethoxyethoxy)propyl]aniline?
4-bromo-3-methyl-2-nitro-N-[3-(2-phenylmethoxyethoxy)propyl]aniline has a molecular weight of 423.31 g/mol, XLogP of 4.70, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-2-nitro-N-[3-(2-phenylmethoxyethoxy)propyl]aniline is sourced from PubChem (CID 156839618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).