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

C14H13BrN2O3 — CID 106486767

IUPAC1-[4-(5-bromo-2-nitrophenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Oc2cc(Br)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13BrN2O3/c1-16-9-10-2-5-12(6-3-10)20-14-8-11(15)4-7-13(14)17(18)19/h2-8,16H,9H2,1H3
InChIKeyANZPMQCYRIUCFO-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.87
Rot. Bonds5

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

1-[4-(5-bromo-2-nitrophenoxy)phenyl]-N-methylmethanamine (PubChem CID 106486767) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 1-[4-(5-bromo-2-nitrophenoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(5-bromo-2-nitrophenoxy)phenyl]-N-methylmethanamine
PubChem CID106486767
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name1-[4-(5-bromo-2-nitrophenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Oc2cc(Br)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13BrN2O3/c1-16-9-10-2-5-12(6-3-10)20-14-8-11(15)4-7-13(14)17(18)19/h2-8,16H,9H2,1H3
InChIKeyANZPMQCYRIUCFO-UHFFFAOYSA-N
XLogP3.87
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.87
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

1-[2-(5-bromo-2-nitrophenoxy)phenyl]-N-methylmethanamine
CID 106485401
1-[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 61031660
1-[4-(2,4-dibromophenoxy)phenyl]-N-methylmethanamine
CID 64720895
1-[4-(5-chloro-2-methyl-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 106486747
1-[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]-N-methylmethanamine
CID 105407398
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
1-[4-(2-methoxy-5-nitrophenoxy)phenyl]-N-methylmethanamine
CID 61032053
2-(4-bromophenoxy)-4-fluoro-1-nitrobenzene
CID 62377093
N-methyl-1-[4-methyl-3-(4-nitrophenoxy)phenyl]methanamine
CID 105407116
N-methyl-1-[4-methyl-3-(5-methyl-2-nitrophenoxy)phenyl]methanamine
CID 105407132
1-[4-(3-chloro-4-nitrophenoxy)-3-methylphenyl]-N-methylmethanamine
CID 62124387
1-[3-chloro-4-(4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 81155419

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-2-nitrophenoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-(5-bromo-2-nitrophenoxy)phenyl]-N-methylmethanamine (CID 106486767) is 1-[4-(5-bromo-2-nitrophenoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(5-bromo-2-nitrophenoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(5-bromo-2-nitrophenoxy)phenyl]-N-methylmethanamine is CNCc1ccc(Oc2cc(Br)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-(5-bromo-2-nitrophenoxy)phenyl]-N-methylmethanamine?
The InChIKey is ANZPMQCYRIUCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-16-9-10-2-5-12(6-3-10)20-14-8-11(15)4-7-13(14)17(18)19/h2-8,16H,9H2,1H3.
What are the key properties of 1-[4-(5-bromo-2-nitrophenoxy)phenyl]-N-methylmethanamine?
1-[4-(5-bromo-2-nitrophenoxy)phenyl]-N-methylmethanamine has a molecular weight of 337.17 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-2-nitrophenoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 106486767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).