1-[4-(2-bromo-6-nitrophenoxy)-2-chlorophenyl]ethanamine

C14H12BrClN2O3 — CID 81495777

IUPAC1-[4-(2-bromo-6-nitrophenoxy)-2-chlorophenyl]ethanamine
SMILESCC(N)c1ccc(Oc2c(Br)cccc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H12BrClN2O3/c1-8(17)10-6-5-9(7-12(10)16)21-14-11(15)3-2-4-13(14)18(19)20/h2-8H,17H2,1H3
InChIKeyMPNCKODGQIZXPV-UHFFFAOYSA-N
MW371.62 g/mol
LogP4.82
Rot. Bonds4

About 1-[4-(2-bromo-6-nitrophenoxy)-2-chlorophenyl]ethanamine

1-[4-(2-bromo-6-nitrophenoxy)-2-chlorophenyl]ethanamine (PubChem CID 81495777) has the molecular formula C14H12BrClN2O3 and a molecular weight of 371.62 g/mol. Its IUPAC name is 1-[4-(2-bromo-6-nitrophenoxy)-2-chlorophenyl]ethanamine.

Molecular Properties

Compound Name1-[4-(2-bromo-6-nitrophenoxy)-2-chlorophenyl]ethanamine
PubChem CID81495777
Molecular FormulaC14H12BrClN2O3
Molecular Weight371.62 g/mol
Exact Mass369.97
IUPAC Name1-[4-(2-bromo-6-nitrophenoxy)-2-chlorophenyl]ethanamine
SMILESCC(N)c1ccc(Oc2c(Br)cccc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H12BrClN2O3/c1-8(17)10-6-5-9(7-12(10)16)21-14-11(15)3-2-4-13(14)18(19)20/h2-8H,17H2,1H3
InChIKeyMPNCKODGQIZXPV-UHFFFAOYSA-N
XLogP4.82
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.62
LogP ≤ 54.82
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-(2-bromo-6-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 81495787
1-[4-(4-bromo-3-methylphenoxy)-2-chlorophenyl]ethanamine
CID 83140873
(1S)-1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 107717188
1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 107717189
3-(2-bromo-6-nitrophenoxy)-5-nitroaniline
CID 81496661
(1R)-1-[2-(2-bromo-6-nitrophenoxy)phenyl]propan-1-amine
CID 103959439
1-[2-chloro-4-(2,4-dibromophenoxy)phenyl]ethanamine
CID 64719767
5-(2-chloro-6-nitrophenoxy)-2-nitroaniline
CID 107719254
(1R)-1-[2-(2-bromo-6-nitrophenoxy)-5-fluorophenyl]ethanol
CID 81495973
1-[4-(2-chloro-6-nitrophenoxy)phenyl]ethanol
CID 107717274
2-(2-bromo-6-nitrophenoxy)-5-chloropyridine-4-carboxylic acid
CID 114916966
methyl 2-(2-bromo-6-nitrophenoxy)-2-(4-chloro-2-fluorophenyl)acetate
CID 166020773

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromo-6-nitrophenoxy)-2-chlorophenyl]ethanamine?
The IUPAC name of 1-[4-(2-bromo-6-nitrophenoxy)-2-chlorophenyl]ethanamine (CID 81495777) is 1-[4-(2-bromo-6-nitrophenoxy)-2-chlorophenyl]ethanamine.
What is the SMILES notation for 1-[4-(2-bromo-6-nitrophenoxy)-2-chlorophenyl]ethanamine?
The canonical SMILES for 1-[4-(2-bromo-6-nitrophenoxy)-2-chlorophenyl]ethanamine is CC(N)c1ccc(Oc2c(Br)cccc2[N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-[4-(2-bromo-6-nitrophenoxy)-2-chlorophenyl]ethanamine?
The InChIKey is MPNCKODGQIZXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O3/c1-8(17)10-6-5-9(7-12(10)16)21-14-11(15)3-2-4-13(14)18(19)20/h2-8H,17H2,1H3.
What are the key properties of 1-[4-(2-bromo-6-nitrophenoxy)-2-chlorophenyl]ethanamine?
1-[4-(2-bromo-6-nitrophenoxy)-2-chlorophenyl]ethanamine has a molecular weight of 371.62 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromo-6-nitrophenoxy)-2-chlorophenyl]ethanamine is sourced from PubChem (CID 81495777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).