1-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine

C15H15BrN2O3 — CID 62369867

IUPAC1-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine
SMILESCC(N)c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H15BrN2O3/c1-10(17)14-8-12(16)4-7-15(14)21-9-11-2-5-13(6-3-11)18(19)20/h2-8,10H,9,17H2,1H3
InChIKeyXHRRGFOUXJWKNR-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.96
Rot. Bonds5

About 1-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine

1-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine (PubChem CID 62369867) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 1-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine
PubChem CID62369867
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name1-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine
SMILESCC(N)c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H15BrN2O3/c1-10(17)14-8-12(16)4-7-15(14)21-9-11-2-5-13(6-3-11)18(19)20/h2-8,10H,9,17H2,1H3
InChIKeyXHRRGFOUXJWKNR-UHFFFAOYSA-N
XLogP3.96
TPSA78.39 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 ≤ 53.96
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-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]benzonitrile
CID 78937287
(1S)-1-(5-bromo-2-phenylmethoxyphenyl)ethanamine
CID 78937030
4-bromo-1-methyl-2-[(4-nitrophenyl)methoxy]benzene
CID 107283936
(1S)-1-[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]ethanamine
CID 63367868
1-[5-bromo-2-[(3,5-dimethylphenyl)methoxy]phenyl]ethanamine
CID 63499604
1-[5-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanamine
CID 103010587
2-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine
CID 60904816
1-[(4-nitrophenyl)methoxy]-2-propan-2-ylbenzene
CID 60627375
4-bromo-2-[(E)-2-nitroethenyl]-1-[(4-nitrophenyl)methoxy]benzene
CID 126374464
4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyridine-2-carbonitrile
CID 78953406
1-[2-[(4-bromophenyl)methoxy]phenyl]ethanamine
CID 60879192
(1R)-1-[5-bromo-2-(phenylmethoxymethoxy)phenyl]ethanamine
CID 102939496

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine?
The IUPAC name of 1-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine (CID 62369867) is 1-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine.
What is the SMILES notation for 1-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine?
The canonical SMILES for 1-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine is CC(N)c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine?
The InChIKey is XHRRGFOUXJWKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-10(17)14-8-12(16)4-7-15(14)21-9-11-2-5-13(6-3-11)18(19)20/h2-8,10H,9,17H2,1H3.
What are the key properties of 1-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine?
1-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine has a molecular weight of 351.20 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine is sourced from PubChem (CID 62369867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).