2,6-dibromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline

C14H11Br2ClN2O2 — CID 63488167

IUPAC2,6-dibromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline
SMILESCc1cc(Br)c(NCc2ccc([N+](=O)[O-])cc2Cl)c(Br)c1
InChIInChI=1S/C14H11Br2ClN2O2/c1-8-4-11(15)14(12(16)5-8)18-7-9-2-3-10(19(20)21)6-13(9)17/h2-6,18H,7H2,1H3
InChIKeyQQVKXRPIUZFIRX-UHFFFAOYSA-N
MW434.52 g/mol
LogP5.69
Rot. Bonds4

About 2,6-dibromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline

2,6-dibromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline (PubChem CID 63488167) has the molecular formula C14H11Br2ClN2O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 2,6-dibromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline.

Molecular Properties

Compound Name2,6-dibromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline
PubChem CID63488167
Molecular FormulaC14H11Br2ClN2O2
Molecular Weight434.52 g/mol
Exact Mass431.89
IUPAC Name2,6-dibromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline
SMILESCc1cc(Br)c(NCc2ccc([N+](=O)[O-])cc2Cl)c(Br)c1
InChIInChI=1S/C14H11Br2ClN2O2/c1-8-4-11(15)14(12(16)5-8)18-7-9-2-3-10(19(20)21)6-13(9)17/h2-6,18H,7H2,1H3
InChIKeyQQVKXRPIUZFIRX-UHFFFAOYSA-N
XLogP5.69
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.69
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-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline
CID 63490140
2-bromo-6-chloro-N-[(2-chloro-4-nitrophenyl)methyl]-4-fluoroaniline
CID 107611307
N-[(2-chloro-4-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332093
2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline
CID 43742260
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951
2-bromo-1-[(2-chloro-4-nitrophenyl)methoxy]-4-methylbenzene
CID 63529440
N-[(2-chloro-4-nitrophenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 63491389
3-[(2-chloro-4-nitrophenyl)methylamino]-2-methylpropane-1,2-diol
CID 66187647
(1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81350231
N-[(2-chloro-4-nitrophenyl)methyl]-4-ethylsulfonylaniline
CID 133462501
N-[(2-bromo-4-nitrophenyl)methyl]-4-chloroaniline
CID 60791048
1-(2-chloro-4-nitrophenyl)-N-ethoxymethanamine
CID 64974333

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline?
The IUPAC name of 2,6-dibromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline (CID 63488167) is 2,6-dibromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline.
What is the SMILES notation for 2,6-dibromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline?
The canonical SMILES for 2,6-dibromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline is Cc1cc(Br)c(NCc2ccc([N+](=O)[O-])cc2Cl)c(Br)c1.
What is the InChIKey of 2,6-dibromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline?
The InChIKey is QQVKXRPIUZFIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2ClN2O2/c1-8-4-11(15)14(12(16)5-8)18-7-9-2-3-10(19(20)21)6-13(9)17/h2-6,18H,7H2,1H3.
What are the key properties of 2,6-dibromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline?
2,6-dibromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline has a molecular weight of 434.52 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline is sourced from PubChem (CID 63488167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).