4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-3,5-dimethylaniline

C15H14Br2N2O2 — CID 107573669

IUPAC4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-3,5-dimethylaniline
SMILESCc1cc(NCc2ccc([N+](=O)[O-])cc2Br)cc(C)c1Br
InChIInChI=1S/C15H14Br2N2O2/c1-9-5-12(6-10(2)15(9)17)18-8-11-3-4-13(19(20)21)7-14(11)16/h3-7,18H,8H2,1-2H3
InChIKeyGOISXQPMLSYJDO-UHFFFAOYSA-N
MW414.10 g/mol
LogP5.35
Rot. Bonds4

About 4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-3,5-dimethylaniline

4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-3,5-dimethylaniline (PubChem CID 107573669) has the molecular formula C15H14Br2N2O2 and a molecular weight of 414.10 g/mol. Its IUPAC name is 4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-3,5-dimethylaniline.

Molecular Properties

Compound Name4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-3,5-dimethylaniline
PubChem CID107573669
Molecular FormulaC15H14Br2N2O2
Molecular Weight414.10 g/mol
Exact Mass411.94
IUPAC Name4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-3,5-dimethylaniline
SMILESCc1cc(NCc2ccc([N+](=O)[O-])cc2Br)cc(C)c1Br
InChIInChI=1S/C15H14Br2N2O2/c1-9-5-12(6-10(2)15(9)17)18-8-11-3-4-13(19(20)21)7-14(11)16/h3-7,18H,8H2,1-2H3
InChIKeyGOISXQPMLSYJDO-UHFFFAOYSA-N
XLogP5.35
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.10
LogP ≤ 55.35
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

4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 107571686
N-[(2-bromo-4-nitrophenyl)methyl]-4-chloroaniline
CID 60791048
2-[4-[(2-bromo-4-nitrophenyl)methylamino]phenyl]acetonitrile
CID 62302200
N-[(2-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578
N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline
CID 60792155
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,5-difluoroaniline
CID 107611194
N-[(2-bromo-4-nitrophenyl)methyl]-3-chloro-4-methoxyaniline
CID 60791546
N-[(2-bromo-4-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79359132
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,6-difluoroaniline
CID 65468429
N-[(2-bromo-4-nitrophenyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83143763
3-[(2-bromo-4-nitrophenyl)methylamino]-N,2,2-trimethylpropanamide
CID 106276928
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-3,5-dimethylaniline?
The IUPAC name of 4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-3,5-dimethylaniline (CID 107573669) is 4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-3,5-dimethylaniline.
What is the SMILES notation for 4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-3,5-dimethylaniline?
The canonical SMILES for 4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-3,5-dimethylaniline is Cc1cc(NCc2ccc([N+](=O)[O-])cc2Br)cc(C)c1Br.
What is the InChIKey of 4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-3,5-dimethylaniline?
The InChIKey is GOISXQPMLSYJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2N2O2/c1-9-5-12(6-10(2)15(9)17)18-8-11-3-4-13(19(20)21)7-14(11)16/h3-7,18H,8H2,1-2H3.
What are the key properties of 4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-3,5-dimethylaniline?
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-3,5-dimethylaniline has a molecular weight of 414.10 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-3,5-dimethylaniline is sourced from PubChem (CID 107573669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).