3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-2-methylaniline

C14H12Br2N2O2 — CID 107630349

IUPAC3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-2-methylaniline
SMILESCc1c(Br)cccc1NCc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H12Br2N2O2/c1-9-12(16)3-2-4-13(9)17-8-10-7-11(15)5-6-14(10)18(19)20/h2-7,17H,8H2,1H3
InChIKeyXPKXYCMMMQJLRJ-UHFFFAOYSA-N
MW400.07 g/mol
LogP5.04
Rot. Bonds4

About 3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-2-methylaniline

3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-2-methylaniline (PubChem CID 107630349) has the molecular formula C14H12Br2N2O2 and a molecular weight of 400.07 g/mol. Its IUPAC name is 3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-2-methylaniline.

Molecular Properties

Compound Name3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-2-methylaniline
PubChem CID107630349
Molecular FormulaC14H12Br2N2O2
Molecular Weight400.07 g/mol
Exact Mass397.93
IUPAC Name3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-2-methylaniline
SMILESCc1c(Br)cccc1NCc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H12Br2N2O2/c1-9-12(16)3-2-4-13(9)17-8-10-7-11(15)5-6-14(10)18(19)20/h2-7,17H,8H2,1H3
InChIKeyXPKXYCMMMQJLRJ-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-[(5-bromo-2-nitrophenyl)methyl]-5-methylaniline
CID 82761309
3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline
CID 107633811
2-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-methylaniline
CID 114381444
N-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline
CID 43433452
4-bromo-2-[(5-methyl-2-nitroanilino)methyl]phenol
CID 107737999
5-[(5-bromo-2-nitrophenyl)methylamino]-2-methylphenol
CID 107700878
3-bromo-2-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 107630419
3-bromo-N-[(3-bromophenyl)methyl]-2-methylaniline
CID 107630044
3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-4-fluoroaniline
CID 104775794
2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline
CID 114381168
3-bromo-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509001
5-bromo-2-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 43555271

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-2-methylaniline?
The IUPAC name of 3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-2-methylaniline (CID 107630349) is 3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-2-methylaniline.
What is the SMILES notation for 3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-2-methylaniline?
The canonical SMILES for 3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-2-methylaniline is Cc1c(Br)cccc1NCc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-2-methylaniline?
The InChIKey is XPKXYCMMMQJLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O2/c1-9-12(16)3-2-4-13(9)17-8-10-7-11(15)5-6-14(10)18(19)20/h2-7,17H,8H2,1H3.
What are the key properties of 3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-2-methylaniline?
3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-2-methylaniline 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 3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-2-methylaniline is sourced from PubChem (CID 107630349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).