2,6-dibromo-4-methyl-N-[2-(2-nitrophenyl)ethyl]aniline

C15H14Br2N2O2 — CID 63490060

IUPAC2,6-dibromo-4-methyl-N-[2-(2-nitrophenyl)ethyl]aniline
SMILESCc1cc(Br)c(NCCc2ccccc2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C15H14Br2N2O2/c1-10-8-12(16)15(13(17)9-10)18-7-6-11-4-2-3-5-14(11)19(20)21/h2-5,8-9,18H,6-7H2,1H3
InChIKeyVEBMKSNJOAMHDP-UHFFFAOYSA-N
MW414.10 g/mol
LogP5.08
Rot. Bonds5

About 2,6-dibromo-4-methyl-N-[2-(2-nitrophenyl)ethyl]aniline

2,6-dibromo-4-methyl-N-[2-(2-nitrophenyl)ethyl]aniline (PubChem CID 63490060) has the molecular formula C15H14Br2N2O2 and a molecular weight of 414.10 g/mol. Its IUPAC name is 2,6-dibromo-4-methyl-N-[2-(2-nitrophenyl)ethyl]aniline.

Molecular Properties

Compound Name2,6-dibromo-4-methyl-N-[2-(2-nitrophenyl)ethyl]aniline
PubChem CID63490060
Molecular FormulaC15H14Br2N2O2
Molecular Weight414.10 g/mol
Exact Mass411.94
IUPAC Name2,6-dibromo-4-methyl-N-[2-(2-nitrophenyl)ethyl]aniline
SMILESCc1cc(Br)c(NCCc2ccccc2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C15H14Br2N2O2/c1-10-8-12(16)15(13(17)9-10)18-7-6-11-4-2-3-5-14(11)19(20)21/h2-5,8-9,18H,6-7H2,1H3
InChIKeyVEBMKSNJOAMHDP-UHFFFAOYSA-N
XLogP5.08
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.10
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluoro-5-methyl-N-[2-(2-nitrophenyl)ethyl]aniline
CID 79054676
2-bromo-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63062431
5-bromo-4-fluoro-2-methyl-N-[2-(2-nitrophenyl)ethyl]aniline
CID 107592138
3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
CID 104777865
4-bromo-2,6-dimethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28596634
5-bromo-2-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63062280
3-bromo-5-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
CID 82861030
(1R)-1-(4-bromophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
CID 81356224
2,4-dimethyl-5-methylsulfonyl-N-[2-(2-nitrophenyl)ethyl]aniline
CID 142578232
1,1-dimethyl-2-[2-(2-nitrophenyl)ethyl]hydrazine
CID 83014156
N-[(2-methylphenyl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63063478
2-N,2-N-dimethyl-1-N-[2-(2-nitrophenyl)ethyl]benzene-1,2-diamine
CID 106759841

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-methyl-N-[2-(2-nitrophenyl)ethyl]aniline?
The IUPAC name of 2,6-dibromo-4-methyl-N-[2-(2-nitrophenyl)ethyl]aniline (CID 63490060) is 2,6-dibromo-4-methyl-N-[2-(2-nitrophenyl)ethyl]aniline.
What is the SMILES notation for 2,6-dibromo-4-methyl-N-[2-(2-nitrophenyl)ethyl]aniline?
The canonical SMILES for 2,6-dibromo-4-methyl-N-[2-(2-nitrophenyl)ethyl]aniline is Cc1cc(Br)c(NCCc2ccccc2[N+](=O)[O-])c(Br)c1.
What is the InChIKey of 2,6-dibromo-4-methyl-N-[2-(2-nitrophenyl)ethyl]aniline?
The InChIKey is VEBMKSNJOAMHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2N2O2/c1-10-8-12(16)15(13(17)9-10)18-7-6-11-4-2-3-5-14(11)19(20)21/h2-5,8-9,18H,6-7H2,1H3.
What are the key properties of 2,6-dibromo-4-methyl-N-[2-(2-nitrophenyl)ethyl]aniline?
2,6-dibromo-4-methyl-N-[2-(2-nitrophenyl)ethyl]aniline has a molecular weight of 414.10 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-methyl-N-[2-(2-nitrophenyl)ethyl]aniline is sourced from PubChem (CID 63490060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).