(1R)-1-[2-(2-bromo-6-nitrophenoxy)phenyl]propan-1-amine

C15H15BrN2O3 — CID 103959439

IUPAC(1R)-1-[2-(2-bromo-6-nitrophenoxy)phenyl]propan-1-amine
SMILESCC[C@@H](N)c1ccccc1Oc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H15BrN2O3/c1-2-12(17)10-6-3-4-9-14(10)21-15-11(16)7-5-8-13(15)18(19)20/h3-9,12H,2,17H2,1H3/t12-/m1/s1
InChIKeyNRCLELJKGQZNRB-GFCCVEGCSA-N
MW351.20 g/mol
LogP4.56
Rot. Bonds5

About (1R)-1-[2-(2-bromo-6-nitrophenoxy)phenyl]propan-1-amine

(1R)-1-[2-(2-bromo-6-nitrophenoxy)phenyl]propan-1-amine (PubChem CID 103959439) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is (1R)-1-[2-(2-bromo-6-nitrophenoxy)phenyl]propan-1-amine.

Molecular Properties

Compound Name(1R)-1-[2-(2-bromo-6-nitrophenoxy)phenyl]propan-1-amine
PubChem CID103959439
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name(1R)-1-[2-(2-bromo-6-nitrophenoxy)phenyl]propan-1-amine
SMILESCC[C@@H](N)c1ccccc1Oc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H15BrN2O3/c1-2-12(17)10-6-3-4-9-14(10)21-15-11(16)7-5-8-13(15)18(19)20/h3-9,12H,2,17H2,1H3/t12-/m1/s1
InChIKeyNRCLELJKGQZNRB-GFCCVEGCSA-N
XLogP4.56
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 ≤ 54.56
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

(1S)-1-[2-(2-nitrophenoxy)phenyl]propan-1-amine
CID 103739059
1-[2-(2-bromo-6-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 81495787
1-[2-(3-methyl-2-nitrophenoxy)phenyl]propan-1-amine
CID 115995653
(1S)-1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-amine
CID 103959372
1-[2-(4-nitrophenoxy)phenyl]propan-1-amine
CID 115995641
1-[2-(2,6-dimethoxyphenoxy)phenyl]propan-1-amine
CID 115995509
2-[(1S)-1-aminopropyl]-6-nitroaniline
CID 55268839
(1R)-1-[2-(2-bromo-6-nitrophenoxy)-5-fluorophenyl]ethanol
CID 81495973
2-(2-bromophenoxy)-1-methyl-3-nitrobenzene
CID 113333873
1-[2-(2-chloro-5-nitrophenoxy)phenyl]propan-1-amine
CID 115995697
(1S)-1-[2-(2-fluoro-4-nitrophenoxy)phenyl]propan-1-amine
CID 103959346
1-(2-bromo-6-nitrophenoxy)butan-2-ol
CID 81499204

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-(2-bromo-6-nitrophenoxy)phenyl]propan-1-amine?
The IUPAC name of (1R)-1-[2-(2-bromo-6-nitrophenoxy)phenyl]propan-1-amine (CID 103959439) is (1R)-1-[2-(2-bromo-6-nitrophenoxy)phenyl]propan-1-amine.
What is the SMILES notation for (1R)-1-[2-(2-bromo-6-nitrophenoxy)phenyl]propan-1-amine?
The canonical SMILES for (1R)-1-[2-(2-bromo-6-nitrophenoxy)phenyl]propan-1-amine is CC[C@@H](N)c1ccccc1Oc1c(Br)cccc1[N+](=O)[O-].
What is the InChIKey of (1R)-1-[2-(2-bromo-6-nitrophenoxy)phenyl]propan-1-amine?
The InChIKey is NRCLELJKGQZNRB-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-2-12(17)10-6-3-4-9-14(10)21-15-11(16)7-5-8-13(15)18(19)20/h3-9,12H,2,17H2,1H3/t12-/m1/s1.
What are the key properties of (1R)-1-[2-(2-bromo-6-nitrophenoxy)phenyl]propan-1-amine?
(1R)-1-[2-(2-bromo-6-nitrophenoxy)phenyl]propan-1-amine has a molecular weight of 351.20 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-(2-bromo-6-nitrophenoxy)phenyl]propan-1-amine is sourced from PubChem (CID 103959439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).