(1R)-1-[2-(4-bromo-2-methyl-6-nitrophenoxy)phenyl]ethanamine

C15H15BrN2O3 — CID 79842050

IUPAC(1R)-1-[2-(4-bromo-2-methyl-6-nitrophenoxy)phenyl]ethanamine
SMILESCc1cc(Br)cc([N+](=O)[O-])c1Oc1ccccc1[C@@H](C)N
InChIInChI=1S/C15H15BrN2O3/c1-9-7-11(16)8-13(18(19)20)15(9)21-14-6-4-3-5-12(14)10(2)17/h3-8,10H,17H2,1-2H3/t10-/m1/s1
InChIKeyLEXXMKLQIKMKMI-SNVBAGLBSA-N
MW351.20 g/mol
LogP4.48
Rot. Bonds4

About (1R)-1-[2-(4-bromo-2-methyl-6-nitrophenoxy)phenyl]ethanamine

(1R)-1-[2-(4-bromo-2-methyl-6-nitrophenoxy)phenyl]ethanamine (PubChem CID 79842050) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is (1R)-1-[2-(4-bromo-2-methyl-6-nitrophenoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[2-(4-bromo-2-methyl-6-nitrophenoxy)phenyl]ethanamine
PubChem CID79842050
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name(1R)-1-[2-(4-bromo-2-methyl-6-nitrophenoxy)phenyl]ethanamine
SMILESCc1cc(Br)cc([N+](=O)[O-])c1Oc1ccccc1[C@@H](C)N
InChIInChI=1S/C15H15BrN2O3/c1-9-7-11(16)8-13(18(19)20)15(9)21-14-6-4-3-5-12(14)10(2)17/h3-8,10H,17H2,1-2H3/t10-/m1/s1
InChIKeyLEXXMKLQIKMKMI-SNVBAGLBSA-N
XLogP4.48
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 54.48
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-(2,4-dimethyl-6-nitrophenoxy)phenyl]ethanamine
CID 63370124
(1R)-1-[2-(3-bromo-5-nitrophenoxy)phenyl]ethanamine
CID 103588801
5-bromo-2-[2-(bromomethyl)-4-fluorophenoxy]-1-methyl-3-nitrobenzene
CID 107088833
1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine
CID 102689396
4-bromo-2-(4-bromo-2-methyl-6-nitrophenoxy)benzaldehyde
CID 79842280
(1R)-1-[2-(4-methoxy-3-nitrophenoxy)phenyl]ethanamine
CID 103201771
1-[2-(2-bromo-6-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 81495787
5-bromo-2-[4-chloro-2-(chloromethyl)phenoxy]-1-methyl-3-nitrobenzene
CID 114847142
(1S)-1-[2-(4-bromo-2-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 65429807
2-(4-bromo-2-methyl-6-nitrophenoxy)propanehydrazide
CID 79844395
5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene
CID 121227916
1-[5-fluoro-2-(2-nitrophenoxy)phenyl]ethanamine
CID 61032159

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-(4-bromo-2-methyl-6-nitrophenoxy)phenyl]ethanamine?
The IUPAC name of (1R)-1-[2-(4-bromo-2-methyl-6-nitrophenoxy)phenyl]ethanamine (CID 79842050) is (1R)-1-[2-(4-bromo-2-methyl-6-nitrophenoxy)phenyl]ethanamine.
What is the SMILES notation for (1R)-1-[2-(4-bromo-2-methyl-6-nitrophenoxy)phenyl]ethanamine?
The canonical SMILES for (1R)-1-[2-(4-bromo-2-methyl-6-nitrophenoxy)phenyl]ethanamine is Cc1cc(Br)cc([N+](=O)[O-])c1Oc1ccccc1[C@@H](C)N.
What is the InChIKey of (1R)-1-[2-(4-bromo-2-methyl-6-nitrophenoxy)phenyl]ethanamine?
The InChIKey is LEXXMKLQIKMKMI-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-9-7-11(16)8-13(18(19)20)15(9)21-14-6-4-3-5-12(14)10(2)17/h3-8,10H,17H2,1-2H3/t10-/m1/s1.
What are the key properties of (1R)-1-[2-(4-bromo-2-methyl-6-nitrophenoxy)phenyl]ethanamine?
(1R)-1-[2-(4-bromo-2-methyl-6-nitrophenoxy)phenyl]ethanamine has a molecular weight of 351.20 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-(4-bromo-2-methyl-6-nitrophenoxy)phenyl]ethanamine is sourced from PubChem (CID 79842050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).