4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline

C14H12Br2N2O2 — CID 63462025

IUPAC4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline
SMILESCN(Cc1ccccc1Br)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12Br2N2O2/c1-17(9-10-4-2-3-5-12(10)16)13-7-6-11(15)8-14(13)18(19)20/h2-8H,9H2,1H3
InChIKeyTXKIMIYUGRGMLE-UHFFFAOYSA-N
MW400.07 g/mol
LogP4.76
Rot. Bonds4

About 4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline

4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline (PubChem CID 63462025) has the molecular formula C14H12Br2N2O2 and a molecular weight of 400.07 g/mol. Its IUPAC name is 4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline
PubChem CID63462025
Molecular FormulaC14H12Br2N2O2
Molecular Weight400.07 g/mol
Exact Mass397.93
IUPAC Name4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline
SMILESCN(Cc1ccccc1Br)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12Br2N2O2/c1-17(9-10-4-2-3-5-12(10)16)13-7-6-11(15)8-14(13)18(19)20/h2-8H,9H2,1H3
InChIKeyTXKIMIYUGRGMLE-UHFFFAOYSA-N
XLogP4.76
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.07
LogP ≤ 54.76
H-Bond Donors ≤ 50
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

4-bromo-N-methyl-2-nitro-N-(pyridin-4-ylmethyl)aniline
CID 60724776
4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline
CID 65488505
4-bromo-N-(2,2-dimethylpropyl)-N-methyl-2-nitroaniline
CID 63463828
1-[5-bromo-2-[(2-bromophenyl)methyl-methylamino]phenyl]ethanone
CID 82967281
N-methyl-N-[(2-methylphenyl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 9113750
4-bromo-N-methyl-2-nitro-N-(3-phenylpropyl)aniline
CID 63462520
N-[(2-bromophenyl)methyl]-3-iodo-N-methyl-4-nitroaniline
CID 106494149
4-bromo-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitroaniline
CID 63462026
N-[(2-bromophenyl)methyl]-3-fluoro-N-methyl-2-nitroaniline
CID 61395180
4-bromo-2-[(2-bromophenyl)methyl-methylamino]benzaldehyde
CID 63535972
3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-nitrobenzene-1,3-diamine
CID 80794115
4-bromo-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 55010017

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline?
The IUPAC name of 4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline (CID 63462025) is 4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline?
The canonical SMILES for 4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline is CN(Cc1ccccc1Br)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline?
The InChIKey is TXKIMIYUGRGMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O2/c1-17(9-10-4-2-3-5-12(10)16)13-7-6-11(15)8-14(13)18(19)20/h2-8H,9H2,1H3.
What are the key properties of 4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline?
4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline has a molecular weight of 400.07 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline is sourced from PubChem (CID 63462025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).