2,6-dibromo-N-[(3-methoxy-5-nitrophenyl)methyl]aniline

C14H12Br2N2O3 — CID 107598994

IUPAC2,6-dibromo-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
SMILESCOc1cc(CNc2c(Br)cccc2Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H12Br2N2O3/c1-21-11-6-9(5-10(7-11)18(19)20)8-17-14-12(15)3-2-4-13(14)16/h2-7,17H,8H2,1H3
InChIKeyAVISWZBWLVPADY-UHFFFAOYSA-N
MW416.07 g/mol
LogP4.74
Rot. Bonds5

About 2,6-dibromo-N-[(3-methoxy-5-nitrophenyl)methyl]aniline

2,6-dibromo-N-[(3-methoxy-5-nitrophenyl)methyl]aniline (PubChem CID 107598994) has the molecular formula C14H12Br2N2O3 and a molecular weight of 416.07 g/mol. Its IUPAC name is 2,6-dibromo-N-[(3-methoxy-5-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name2,6-dibromo-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
PubChem CID107598994
Molecular FormulaC14H12Br2N2O3
Molecular Weight416.07 g/mol
Exact Mass413.92
IUPAC Name2,6-dibromo-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
SMILESCOc1cc(CNc2c(Br)cccc2Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H12Br2N2O3/c1-21-11-6-9(5-10(7-11)18(19)20)8-17-14-12(15)3-2-4-13(14)16/h2-7,17H,8H2,1H3
InChIKeyAVISWZBWLVPADY-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

2,6-dibromo-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107598763
2-bromo-5-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 107635886
2,3-difluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 81146149
3-chloro-N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylaniline
CID 81146123
N-[(3-bromo-5-nitrophenyl)methyl]-3-methoxyaniline
CID 103350517
N-[(3-methoxy-5-nitrophenyl)methyl]-3,4-dimethylaniline
CID 81145275
2,4-dichloro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 81146124
N-[(3-methoxy-5-nitrophenyl)methyl]pyrrol-1-amine
CID 81155058
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893
4-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-3-methylaniline
CID 81144956
2-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-4-methylaniline
CID 81145796
2,4,6-tribromo-N-[(3,5-dimethoxyphenyl)methyl]aniline
CID 28991723

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-N-[(3-methoxy-5-nitrophenyl)methyl]aniline?
The IUPAC name of 2,6-dibromo-N-[(3-methoxy-5-nitrophenyl)methyl]aniline (CID 107598994) is 2,6-dibromo-N-[(3-methoxy-5-nitrophenyl)methyl]aniline.
What is the SMILES notation for 2,6-dibromo-N-[(3-methoxy-5-nitrophenyl)methyl]aniline?
The canonical SMILES for 2,6-dibromo-N-[(3-methoxy-5-nitrophenyl)methyl]aniline is COc1cc(CNc2c(Br)cccc2Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 2,6-dibromo-N-[(3-methoxy-5-nitrophenyl)methyl]aniline?
The InChIKey is AVISWZBWLVPADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O3/c1-21-11-6-9(5-10(7-11)18(19)20)8-17-14-12(15)3-2-4-13(14)16/h2-7,17H,8H2,1H3.
What are the key properties of 2,6-dibromo-N-[(3-methoxy-5-nitrophenyl)methyl]aniline?
2,6-dibromo-N-[(3-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 2,6-dibromo-N-[(3-methoxy-5-nitrophenyl)methyl]aniline is sourced from PubChem (CID 107598994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).