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

C15H15BrN2O3 — CID 65430547

IUPAC1-[2-(4-bromo-2-nitrophenoxy)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccccc1Oc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15BrN2O3/c1-10(17-2)12-5-3-4-6-14(12)21-15-8-7-11(16)9-13(15)18(19)20/h3-10,17H,1-2H3
InChIKeyKTHHTVOVKHPHHF-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.43
Rot. Bonds5

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

1-[2-(4-bromo-2-nitrophenoxy)phenyl]-N-methylethanamine (PubChem CID 65430547) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-nitrophenoxy)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[2-(4-bromo-2-nitrophenoxy)phenyl]-N-methylethanamine
PubChem CID65430547
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name1-[2-(4-bromo-2-nitrophenoxy)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccccc1Oc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15BrN2O3/c1-10(17-2)12-5-3-4-6-14(12)21-15-8-7-11(16)9-13(15)18(19)20/h3-10,17H,1-2H3
InChIKeyKTHHTVOVKHPHHF-UHFFFAOYSA-N
XLogP4.43
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 54.43
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-[5-bromo-2-(2-propan-2-ylphenoxy)phenyl]-N-methylethanamine
CID 82956259
(1S)-1-[2-(4-bromo-2-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 65429807
1-[2-(3-chloro-4-nitrophenoxy)phenyl]-N-methylethanamine
CID 62111941
1-[3-fluoro-4-(2-nitrophenoxy)phenyl]-N-methylethanamine
CID 61032294
1-[2-(2-bromophenoxy)phenyl]-N-methylethanamine
CID 43284837
[2-(4-bromo-2-nitrophenoxy)phenyl]methanamine
CID 65431306
(1S)-1-[4-(4-bromo-2-nitrophenoxy)-3-fluorophenyl]ethanol
CID 65430184
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
1-[2-(2-bromo-4-methoxyphenoxy)phenyl]-N-methylethanamine
CID 104707855
4-bromo-1-methyl-2-(2-nitrophenoxy)benzene
CID 107284372
methyl 5-bromo-2-(2-nitrophenoxy)benzoate
CID 58522499
1-[5-bromo-2-(2,3-dichlorophenoxy)phenyl]-N-methylethanamine
CID 82976139

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-nitrophenoxy)phenyl]-N-methylethanamine?
The IUPAC name of 1-[2-(4-bromo-2-nitrophenoxy)phenyl]-N-methylethanamine (CID 65430547) is 1-[2-(4-bromo-2-nitrophenoxy)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[2-(4-bromo-2-nitrophenoxy)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[2-(4-bromo-2-nitrophenoxy)phenyl]-N-methylethanamine is CNC(C)c1ccccc1Oc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(4-bromo-2-nitrophenoxy)phenyl]-N-methylethanamine?
The InChIKey is KTHHTVOVKHPHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-10(17-2)12-5-3-4-6-14(12)21-15-8-7-11(16)9-13(15)18(19)20/h3-10,17H,1-2H3.
What are the key properties of 1-[2-(4-bromo-2-nitrophenoxy)phenyl]-N-methylethanamine?
1-[2-(4-bromo-2-nitrophenoxy)phenyl]-N-methylethanamine has a molecular weight of 351.20 g/mol, XLogP of 4.43, 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)phenyl]-N-methylethanamine is sourced from PubChem (CID 65430547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).