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

C15H15BrN2O3 — CID 60904816

IUPAC2-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine
SMILESNCCc1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H15BrN2O3/c16-13-3-6-15(12(9-13)7-8-17)21-10-11-1-4-14(5-2-11)18(19)20/h1-6,9H,7-8,10,17H2
InChIKeyYAFUWCXGASAQSO-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.44
Rot. Bonds6

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

2-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine (PubChem CID 60904816) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 2-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine.

Molecular Properties

Compound Name2-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine
PubChem CID60904816
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name2-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine
SMILESNCCc1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H15BrN2O3/c16-13-3-6-15(12(9-13)7-8-17)21-10-11-1-4-14(5-2-11)18(19)20/h1-6,9H,7-8,10,17H2
InChIKeyYAFUWCXGASAQSO-UHFFFAOYSA-N
XLogP3.44
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.44
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-bromo-1-methyl-2-[(4-nitrophenyl)methoxy]benzene
CID 107283936
1-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine
CID 62369867
[5-fluoro-2-[(4-nitrophenyl)methoxy]phenyl]methanamine
CID 107694802
4-bromo-2-[(E)-2-nitroethenyl]-1-[(4-nitrophenyl)methoxy]benzene
CID 126374464
2-[5-bromo-2-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]ethanamine
CID 60905993
[2-[(5-bromo-2-fluorophenyl)methoxy]-5-nitrophenyl]methanol
CID 43472893
5-amino-2-[(4-nitrophenyl)methoxy]benzaldehyde
CID 89035759
1-bromo-2-[(4-nitrophenyl)methoxy]benzene
CID 24703938
2-(5-bromo-2-prop-2-enoxyphenyl)ethanamine
CID 60905064
2-(chloromethyl)-4-methyl-1-[(4-nitrophenyl)methoxy]benzene
CID 63325775
4-[(4-nitrophenyl)methoxy]benzene-1,3-diol
CID 139941851
2-[(4-bromophenyl)methoxymethyl]-4-nitroaniline
CID 82832055

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine?
The IUPAC name of 2-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine (CID 60904816) is 2-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine.
What is the SMILES notation for 2-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine?
The canonical SMILES for 2-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine is NCCc1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine?
The InChIKey is YAFUWCXGASAQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c16-13-3-6-15(12(9-13)7-8-17)21-10-11-1-4-14(5-2-11)18(19)20/h1-6,9H,7-8,10,17H2.
What are the key properties of 2-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine?
2-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine has a molecular weight of 351.20 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine is sourced from PubChem (CID 60904816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).