(1S)-1-[2-(3-bromo-5-nitrophenoxy)-4-pyridinyl]ethanamine

C13H12BrN3O3 — CID 103588811

IUPAC(1S)-1-[2-(3-bromo-5-nitrophenoxy)-4-pyridinyl]ethanamine
SMILESC[C@H](N)c1ccnc(Oc2cc(Br)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H12BrN3O3/c1-8(15)9-2-3-16-13(4-9)20-12-6-10(14)5-11(7-12)17(18)19/h2-8H,15H2,1H3/t8-/m0/s1
InChIKeyONWXUJLYZCQSCW-QMMMGPOBSA-N
MW338.16 g/mol
LogP3.56
Rot. Bonds4

About (1S)-1-[2-(3-bromo-5-nitrophenoxy)-4-pyridinyl]ethanamine

(1S)-1-[2-(3-bromo-5-nitrophenoxy)-4-pyridinyl]ethanamine (PubChem CID 103588811) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is (1S)-1-[2-(3-bromo-5-nitrophenoxy)-4-pyridinyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(3-bromo-5-nitrophenoxy)-4-pyridinyl]ethanamine
PubChem CID103588811
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name(1S)-1-[2-(3-bromo-5-nitrophenoxy)-4-pyridinyl]ethanamine
SMILESC[C@H](N)c1ccnc(Oc2cc(Br)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H12BrN3O3/c1-8(15)9-2-3-16-13(4-9)20-12-6-10(14)5-11(7-12)17(18)19/h2-8H,15H2,1H3/t8-/m0/s1
InChIKeyONWXUJLYZCQSCW-QMMMGPOBSA-N
XLogP3.56
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(3-bromo-5-nitrophenoxy)phenyl]ethanamine
CID 103588795
(1R)-1-[5-(3-bromo-5-nitrophenoxy)-2-pyridinyl]ethanamine
CID 103588798
4-(3-bromo-5-nitrophenoxy)-2-chloropyrimidine
CID 103588576
(1R)-1-[2-(3-bromo-5-nitrophenoxy)phenyl]ethanamine
CID 103588801
5-bromo-2-(3-bromo-5-nitrophenoxy)-4-methylpyridine
CID 103589277
6-(3-bromo-5-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine
CID 103589699
6-(3-bromo-5-nitrophenoxy)-5-methylpyrimidin-4-amine
CID 103589669
2-(3-bromo-5-nitrophenoxy)-6-chloropyridine
CID 103588560
[6-(3-bromo-5-nitrophenoxy)-3-pyridinyl]methanamine
CID 103589022
1-[2-(5-bromo-2,3-difluorophenoxy)-4-pyridinyl]ethanamine
CID 107099915
(1R)-1-[2-(3-bromo-5-fluorophenoxy)-4-pyridinyl]ethanol
CID 81331652
(1R)-1-[2-(5-bromo-2-fluorophenoxy)-4-pyridinyl]ethanamine
CID 104940722

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(3-bromo-5-nitrophenoxy)-4-pyridinyl]ethanamine?
The IUPAC name of (1S)-1-[2-(3-bromo-5-nitrophenoxy)-4-pyridinyl]ethanamine (CID 103588811) is (1S)-1-[2-(3-bromo-5-nitrophenoxy)-4-pyridinyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-(3-bromo-5-nitrophenoxy)-4-pyridinyl]ethanamine?
The canonical SMILES for (1S)-1-[2-(3-bromo-5-nitrophenoxy)-4-pyridinyl]ethanamine is C[C@H](N)c1ccnc(Oc2cc(Br)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of (1S)-1-[2-(3-bromo-5-nitrophenoxy)-4-pyridinyl]ethanamine?
The InChIKey is ONWXUJLYZCQSCW-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-8(15)9-2-3-16-13(4-9)20-12-6-10(14)5-11(7-12)17(18)19/h2-8H,15H2,1H3/t8-/m0/s1.
What are the key properties of (1S)-1-[2-(3-bromo-5-nitrophenoxy)-4-pyridinyl]ethanamine?
(1S)-1-[2-(3-bromo-5-nitrophenoxy)-4-pyridinyl]ethanamine has a molecular weight of 338.16 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(3-bromo-5-nitrophenoxy)-4-pyridinyl]ethanamine is sourced from PubChem (CID 103588811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).