1-[3-(2-bromo-5-nitrophenoxy)phenyl]-N-methylethanamine

C15H15BrN2O3 — CID 103010545

IUPAC1-[3-(2-bromo-5-nitrophenoxy)phenyl]-N-methylethanamine
SMILESCNC(C)c1cccc(Oc2cc([N+](=O)[O-])ccc2Br)c1
InChIInChI=1S/C15H15BrN2O3/c1-10(17-2)11-4-3-5-13(8-11)21-15-9-12(18(19)20)6-7-14(15)16/h3-10,17H,1-2H3
InChIKeyJZSCGJRRAXVWFS-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.43
Rot. Bonds5

About 1-[3-(2-bromo-5-nitrophenoxy)phenyl]-N-methylethanamine

1-[3-(2-bromo-5-nitrophenoxy)phenyl]-N-methylethanamine (PubChem CID 103010545) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 1-[3-(2-bromo-5-nitrophenoxy)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-(2-bromo-5-nitrophenoxy)phenyl]-N-methylethanamine
PubChem CID103010545
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name1-[3-(2-bromo-5-nitrophenoxy)phenyl]-N-methylethanamine
SMILESCNC(C)c1cccc(Oc2cc([N+](=O)[O-])ccc2Br)c1
InChIInChI=1S/C15H15BrN2O3/c1-10(17-2)11-4-3-5-13(8-11)21-15-9-12(18(19)20)6-7-14(15)16/h3-10,17H,1-2H3
InChIKeyJZSCGJRRAXVWFS-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

2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene
CID 9108889
1-[3-(4-bromo-3-fluorophenoxy)phenyl]-N-methylethanamine
CID 79167679
(1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol
CID 52506797
(1S)-1-[3-bromo-4-(2-bromo-5-nitrophenoxy)phenyl]ethanamine
CID 103010564
2-(chloromethyl)-4-nitro-1-(3-propan-2-ylphenoxy)benzene
CID 28964769
2,5-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43736577
N-methyl-1-[3-[(2-nitrophenyl)methoxy]phenyl]ethanamine
CID 60881202
(1R)-1-[4-(2-bromo-5-nitrophenoxy)-3-fluorophenyl]ethanol
CID 103010836
N-methyl-4-nitro-2-phenoxyaniline
CID 149465718
4-methyl-3-[3-[1-(methylamino)ethyl]phenoxy]benzonitrile
CID 107658671
1-[3-(3-bromo-5-nitrophenoxy)phenyl]ethanamine
CID 103588795
N-methyl-3-nitro-5-(3-propan-2-ylphenoxy)aniline
CID 80865691

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-5-nitrophenoxy)phenyl]-N-methylethanamine?
The IUPAC name of 1-[3-(2-bromo-5-nitrophenoxy)phenyl]-N-methylethanamine (CID 103010545) is 1-[3-(2-bromo-5-nitrophenoxy)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-(2-bromo-5-nitrophenoxy)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-(2-bromo-5-nitrophenoxy)phenyl]-N-methylethanamine is CNC(C)c1cccc(Oc2cc([N+](=O)[O-])ccc2Br)c1.
What is the InChIKey of 1-[3-(2-bromo-5-nitrophenoxy)phenyl]-N-methylethanamine?
The InChIKey is JZSCGJRRAXVWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-10(17-2)11-4-3-5-13(8-11)21-15-9-12(18(19)20)6-7-14(15)16/h3-10,17H,1-2H3.
What are the key properties of 1-[3-(2-bromo-5-nitrophenoxy)phenyl]-N-methylethanamine?
1-[3-(2-bromo-5-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-[3-(2-bromo-5-nitrophenoxy)phenyl]-N-methylethanamine is sourced from PubChem (CID 103010545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).