[3-chloro-4-(2,6-dibromo-4-nitrophenoxy)phenyl]methanamine

C13H9Br2ClN2O3 — CID 81152432

IUPAC[3-chloro-4-(2,6-dibromo-4-nitrophenoxy)phenyl]methanamine
SMILESNCc1ccc(Oc2c(Br)cc([N+](=O)[O-])cc2Br)c(Cl)c1
InChIInChI=1S/C13H9Br2ClN2O3/c14-9-4-8(18(19)20)5-10(15)13(9)21-12-2-1-7(6-17)3-11(12)16/h1-5H,6,17H2
InChIKeyAFZHLEQNKGLVNL-UHFFFAOYSA-N
MW436.49 g/mol
LogP5.02
Rot. Bonds4

About [3-chloro-4-(2,6-dibromo-4-nitrophenoxy)phenyl]methanamine

[3-chloro-4-(2,6-dibromo-4-nitrophenoxy)phenyl]methanamine (PubChem CID 81152432) has the molecular formula C13H9Br2ClN2O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is [3-chloro-4-(2,6-dibromo-4-nitrophenoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-chloro-4-(2,6-dibromo-4-nitrophenoxy)phenyl]methanamine
PubChem CID81152432
Molecular FormulaC13H9Br2ClN2O3
Molecular Weight436.49 g/mol
Exact Mass433.87
IUPAC Name[3-chloro-4-(2,6-dibromo-4-nitrophenoxy)phenyl]methanamine
SMILESNCc1ccc(Oc2c(Br)cc([N+](=O)[O-])cc2Br)c(Cl)c1
InChIInChI=1S/C13H9Br2ClN2O3/c14-9-4-8(18(19)20)5-10(15)13(9)21-12-2-1-7(6-17)3-11(12)16/h1-5H,6,17H2
InChIKeyAFZHLEQNKGLVNL-UHFFFAOYSA-N
XLogP5.02
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,6-dibromo-4-nitrophenoxy)-3-methylphenyl]methanamine
CID 62124218
2-[4-(bromomethyl)-2-chlorophenoxy]-1,3-dichloro-5-nitrobenzene
CID 107088251
[4-(4-bromo-2-chlorophenoxy)-3-chlorophenyl]methanamine
CID 63458084
1,3-dibromo-2-[5-chloro-2-(chloromethyl)phenoxy]-5-nitrobenzene
CID 114847088
[4-(2-chloro-5-nitrophenoxy)-3-fluorophenyl]methanamine
CID 63992772
1,3-dibromo-2-[2-(bromomethyl)-4-fluorophenoxy]-5-nitrobenzene
CID 107088275
2-chloro-6-(2,6-dibromo-4-nitrophenoxy)pyridine
CID 63587249
[2-(2,6-dichloro-4-nitrophenoxy)phenyl]methanamine
CID 62099310
1-[3-chloro-4-(2-chloro-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 81151385
4-(bromomethyl)-1-[(2-bromo-4-nitrophenyl)methoxy]-2-chlorobenzene
CID 63534879
[2-(2,6-dibromo-4-nitrophenoxy)-5-fluorophenyl]methanol
CID 62097810
1,3-dichloro-2-(2-chloro-4-nitrophenoxy)benzene
CID 2794565

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(2,6-dibromo-4-nitrophenoxy)phenyl]methanamine?
The IUPAC name of [3-chloro-4-(2,6-dibromo-4-nitrophenoxy)phenyl]methanamine (CID 81152432) is [3-chloro-4-(2,6-dibromo-4-nitrophenoxy)phenyl]methanamine.
What is the SMILES notation for [3-chloro-4-(2,6-dibromo-4-nitrophenoxy)phenyl]methanamine?
The canonical SMILES for [3-chloro-4-(2,6-dibromo-4-nitrophenoxy)phenyl]methanamine is NCc1ccc(Oc2c(Br)cc([N+](=O)[O-])cc2Br)c(Cl)c1.
What is the InChIKey of [3-chloro-4-(2,6-dibromo-4-nitrophenoxy)phenyl]methanamine?
The InChIKey is AFZHLEQNKGLVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2ClN2O3/c14-9-4-8(18(19)20)5-10(15)13(9)21-12-2-1-7(6-17)3-11(12)16/h1-5H,6,17H2.
What are the key properties of [3-chloro-4-(2,6-dibromo-4-nitrophenoxy)phenyl]methanamine?
[3-chloro-4-(2,6-dibromo-4-nitrophenoxy)phenyl]methanamine has a molecular weight of 436.49 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(2,6-dibromo-4-nitrophenoxy)phenyl]methanamine is sourced from PubChem (CID 81152432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).