2,4-dibromo-N-[(4-methyl-3-nitrophenyl)methyl]aniline

C14H12Br2N2O2 — CID 43780849

IUPAC2,4-dibromo-N-[(4-methyl-3-nitrophenyl)methyl]aniline
SMILESCc1ccc(CNc2ccc(Br)cc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12Br2N2O2/c1-9-2-3-10(6-14(9)18(19)20)8-17-13-5-4-11(15)7-12(13)16/h2-7,17H,8H2,1H3
InChIKeyNNEPRGKPBPJACG-UHFFFAOYSA-N
MW400.07 g/mol
LogP5.04
Rot. Bonds4

About 2,4-dibromo-N-[(4-methyl-3-nitrophenyl)methyl]aniline

2,4-dibromo-N-[(4-methyl-3-nitrophenyl)methyl]aniline (PubChem CID 43780849) has the molecular formula C14H12Br2N2O2 and a molecular weight of 400.07 g/mol. Its IUPAC name is 2,4-dibromo-N-[(4-methyl-3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name2,4-dibromo-N-[(4-methyl-3-nitrophenyl)methyl]aniline
PubChem CID43780849
Molecular FormulaC14H12Br2N2O2
Molecular Weight400.07 g/mol
Exact Mass397.93
IUPAC Name2,4-dibromo-N-[(4-methyl-3-nitrophenyl)methyl]aniline
SMILESCc1ccc(CNc2ccc(Br)cc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12Br2N2O2/c1-9-2-3-10(6-14(9)18(19)20)8-17-13-5-4-11(15)7-12(13)16/h2-7,17H,8H2,1H3
InChIKeyNNEPRGKPBPJACG-UHFFFAOYSA-N
XLogP5.04
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.07
LogP ≤ 55.04
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

2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline
CID 43790274
4-bromo-2,6-difluoro-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 65467344
2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline
CID 114381168
4-chloro-2-iodo-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 107632055
4-bromo-N-[(3-methylphenyl)methyl]-2-nitroaniline
CID 24902963
5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline
CID 24902998
3-bromo-5-methoxy-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 82860216
2-chloro-5-fluoro-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 107527402
4-bromo-2-[(4-bromo-3-nitrophenyl)methylamino]benzonitrile
CID 107797243
N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 81436605
N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline
CID 66474402
sodium;4-bromo-1-methyl-2-nitrobenzene;hydride
CID 174661083

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-[(4-methyl-3-nitrophenyl)methyl]aniline?
The IUPAC name of 2,4-dibromo-N-[(4-methyl-3-nitrophenyl)methyl]aniline (CID 43780849) is 2,4-dibromo-N-[(4-methyl-3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 2,4-dibromo-N-[(4-methyl-3-nitrophenyl)methyl]aniline?
The canonical SMILES for 2,4-dibromo-N-[(4-methyl-3-nitrophenyl)methyl]aniline is Cc1ccc(CNc2ccc(Br)cc2Br)cc1[N+](=O)[O-].
What is the InChIKey of 2,4-dibromo-N-[(4-methyl-3-nitrophenyl)methyl]aniline?
The InChIKey is NNEPRGKPBPJACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O2/c1-9-2-3-10(6-14(9)18(19)20)8-17-13-5-4-11(15)7-12(13)16/h2-7,17H,8H2,1H3.
What are the key properties of 2,4-dibromo-N-[(4-methyl-3-nitrophenyl)methyl]aniline?
2,4-dibromo-N-[(4-methyl-3-nitrophenyl)methyl]aniline has a molecular weight of 400.07 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-[(4-methyl-3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 43780849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).