1-[2-(4-bromo-2-nitrophenoxy)-5-chlorophenyl]-N-methylmethanamine

C14H12BrClN2O3 — CID 114857500

IUPAC1-[2-(4-bromo-2-nitrophenoxy)-5-chlorophenyl]-N-methylmethanamine
SMILESCNCc1cc(Cl)ccc1Oc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12BrClN2O3/c1-17-8-9-6-11(16)3-5-13(9)21-14-4-2-10(15)7-12(14)18(19)20/h2-7,17H,8H2,1H3
InChIKeyGGMBQPVMYURHMJ-UHFFFAOYSA-N
MW371.62 g/mol
LogP4.52
Rot. Bonds5

About 1-[2-(4-bromo-2-nitrophenoxy)-5-chlorophenyl]-N-methylmethanamine

1-[2-(4-bromo-2-nitrophenoxy)-5-chlorophenyl]-N-methylmethanamine (PubChem CID 114857500) has the molecular formula C14H12BrClN2O3 and a molecular weight of 371.62 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-nitrophenoxy)-5-chlorophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(4-bromo-2-nitrophenoxy)-5-chlorophenyl]-N-methylmethanamine
PubChem CID114857500
Molecular FormulaC14H12BrClN2O3
Molecular Weight371.62 g/mol
Exact Mass369.97
IUPAC Name1-[2-(4-bromo-2-nitrophenoxy)-5-chlorophenyl]-N-methylmethanamine
SMILESCNCc1cc(Cl)ccc1Oc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12BrClN2O3/c1-17-8-9-6-11(16)3-5-13(9)21-14-4-2-10(15)7-12(14)18(19)20/h2-7,17H,8H2,1H3
InChIKeyGGMBQPVMYURHMJ-UHFFFAOYSA-N
XLogP4.52
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.62
LogP ≤ 54.52
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

2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene
CID 114847132
1-[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]-N-methylmethanamine
CID 105407398
1-[2-(5-bromo-2-nitrophenoxy)phenyl]-N-methylmethanamine
CID 106485401
1-[4-(4-chloro-2-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 62130681
1-[5-chloro-2-(3-methyl-2-nitrophenoxy)phenyl]-N-methylmethanamine
CID 114856783
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
1-[5-bromo-2-(4-chloro-2-nitrophenoxy)phenyl]ethanone
CID 82955573
2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene
CID 63463836
1-[4-chloro-2-(5-methyl-2-nitrophenoxy)phenyl]-N-methylmethanamine
CID 114856629
[2-(4-bromo-2-nitrophenoxy)phenyl]methanamine
CID 65431306
5-bromo-2-[4-chloro-2-(chloromethyl)phenoxy]-1-methyl-3-nitrobenzene
CID 114847142
1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene
CID 9311080

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-nitrophenoxy)-5-chlorophenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-(4-bromo-2-nitrophenoxy)-5-chlorophenyl]-N-methylmethanamine (CID 114857500) is 1-[2-(4-bromo-2-nitrophenoxy)-5-chlorophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(4-bromo-2-nitrophenoxy)-5-chlorophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(4-bromo-2-nitrophenoxy)-5-chlorophenyl]-N-methylmethanamine is CNCc1cc(Cl)ccc1Oc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(4-bromo-2-nitrophenoxy)-5-chlorophenyl]-N-methylmethanamine?
The InChIKey is GGMBQPVMYURHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O3/c1-17-8-9-6-11(16)3-5-13(9)21-14-4-2-10(15)7-12(14)18(19)20/h2-7,17H,8H2,1H3.
What are the key properties of 1-[2-(4-bromo-2-nitrophenoxy)-5-chlorophenyl]-N-methylmethanamine?
1-[2-(4-bromo-2-nitrophenoxy)-5-chlorophenyl]-N-methylmethanamine has a molecular weight of 371.62 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-2-nitrophenoxy)-5-chlorophenyl]-N-methylmethanamine is sourced from PubChem (CID 114857500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).