2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline

C14H12Br2N2O3 — CID 63492407

IUPAC2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
SMILESCOc1ccc([N+](=O)[O-])cc1CNc1ccc(Br)cc1Br
InChIInChI=1S/C14H12Br2N2O3/c1-21-14-5-3-11(18(19)20)6-9(14)8-17-13-4-2-10(15)7-12(13)16/h2-7,17H,8H2,1H3
InChIKeyLIQYTVFBIRHCDL-UHFFFAOYSA-N
MW416.07 g/mol
LogP4.74
Rot. Bonds5

About 2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline

2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline (PubChem CID 63492407) has the molecular formula C14H12Br2N2O3 and a molecular weight of 416.07 g/mol. Its IUPAC name is 2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
PubChem CID63492407
Molecular FormulaC14H12Br2N2O3
Molecular Weight416.07 g/mol
Exact Mass413.92
IUPAC Name2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
SMILESCOc1ccc([N+](=O)[O-])cc1CNc1ccc(Br)cc1Br
InChIInChI=1S/C14H12Br2N2O3/c1-21-14-5-3-11(18(19)20)6-9(14)8-17-13-4-2-10(15)7-12(13)16/h2-7,17H,8H2,1H3
InChIKeyLIQYTVFBIRHCDL-UHFFFAOYSA-N
XLogP4.74
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.07
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline
CID 43686199
2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 43742233
2,4-dibromo-N-[(2-chloro-5-nitrophenyl)methyl]aniline
CID 43683133
2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline
CID 43790254
2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol
CID 43742335
4-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]-2-methylaniline
CID 43212586
N-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline
CID 43212565
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
2,5-difluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43212590
5-chloro-2-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43385720
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2-ethylaniline
CID 81291722
N-[(5-bromo-2-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717802

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline?
The IUPAC name of 2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline (CID 63492407) is 2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline.
What is the SMILES notation for 2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline?
The canonical SMILES for 2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline is COc1ccc([N+](=O)[O-])cc1CNc1ccc(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline?
The InChIKey is LIQYTVFBIRHCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O3/c1-21-14-5-3-11(18(19)20)6-9(14)8-17-13-4-2-10(15)7-12(13)16/h2-7,17H,8H2,1H3.
What are the key properties of 2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline?
2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline has a molecular weight of 416.07 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline is sourced from PubChem (CID 63492407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).