(1S)-1-[6-(2-chloro-6-nitrophenoxy)-3-pyridinyl]ethanamine

C13H12ClN3O3 — CID 107717162

IUPAC(1S)-1-[6-(2-chloro-6-nitrophenoxy)-3-pyridinyl]ethanamine
SMILESC[C@H](N)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])nc1
InChIInChI=1S/C13H12ClN3O3/c1-8(15)9-5-6-12(16-7-9)20-13-10(14)3-2-4-11(13)17(18)19/h2-8H,15H2,1H3/t8-/m0/s1
InChIKeyHHUSRIWWBYXNRY-QMMMGPOBSA-N
MW293.71 g/mol
LogP3.46
Rot. Bonds4

About (1S)-1-[6-(2-chloro-6-nitrophenoxy)-3-pyridinyl]ethanamine

(1S)-1-[6-(2-chloro-6-nitrophenoxy)-3-pyridinyl]ethanamine (PubChem CID 107717162) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is (1S)-1-[6-(2-chloro-6-nitrophenoxy)-3-pyridinyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[6-(2-chloro-6-nitrophenoxy)-3-pyridinyl]ethanamine
PubChem CID107717162
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name(1S)-1-[6-(2-chloro-6-nitrophenoxy)-3-pyridinyl]ethanamine
SMILESC[C@H](N)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])nc1
InChIInChI=1S/C13H12ClN3O3/c1-8(15)9-5-6-12(16-7-9)20-13-10(14)3-2-4-11(13)17(18)19/h2-8H,15H2,1H3/t8-/m0/s1
InChIKeyHHUSRIWWBYXNRY-QMMMGPOBSA-N
XLogP3.46
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 53.46
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

(1R)-1-[6-(2-bromo-3-nitrophenoxy)-3-pyridinyl]ethanamine
CID 104867394
1-[4-(2-chloro-6-nitrophenoxy)-3-fluorophenyl]ethanamine
CID 107717151
(1R)-1-[2-(2-chloro-6-nitrophenoxy)-6-fluorophenyl]ethanamine
CID 107717146
1-[4-(2-chloro-6-nitrophenoxy)phenyl]ethanol
CID 107717274
6-(2-chloro-6-nitrophenoxy)-N-methylpyrimidin-4-amine
CID 107719344
(1S)-1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 107717188
1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 107717189
1-[4-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanamine
CID 63746767
2-chloro-4-(2-chloro-6-nitrophenoxy)-6-methylpyrimidine
CID 107716661
[4-(2-chloro-6-nitrophenoxy)pyrimidin-2-yl]hydrazine
CID 107719446
6-(2-chloro-6-nitrophenoxy)-5-ethylpyrimidin-4-amine
CID 107719391
methyl 2-(2-chloro-6-nitrophenoxy)propanoate
CID 107716272

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-(2-chloro-6-nitrophenoxy)-3-pyridinyl]ethanamine?
The IUPAC name of (1S)-1-[6-(2-chloro-6-nitrophenoxy)-3-pyridinyl]ethanamine (CID 107717162) is (1S)-1-[6-(2-chloro-6-nitrophenoxy)-3-pyridinyl]ethanamine.
What is the SMILES notation for (1S)-1-[6-(2-chloro-6-nitrophenoxy)-3-pyridinyl]ethanamine?
The canonical SMILES for (1S)-1-[6-(2-chloro-6-nitrophenoxy)-3-pyridinyl]ethanamine is C[C@H](N)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])nc1.
What is the InChIKey of (1S)-1-[6-(2-chloro-6-nitrophenoxy)-3-pyridinyl]ethanamine?
The InChIKey is HHUSRIWWBYXNRY-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-8(15)9-5-6-12(16-7-9)20-13-10(14)3-2-4-11(13)17(18)19/h2-8H,15H2,1H3/t8-/m0/s1.
What are the key properties of (1S)-1-[6-(2-chloro-6-nitrophenoxy)-3-pyridinyl]ethanamine?
(1S)-1-[6-(2-chloro-6-nitrophenoxy)-3-pyridinyl]ethanamine has a molecular weight of 293.71 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-(2-chloro-6-nitrophenoxy)-3-pyridinyl]ethanamine is sourced from PubChem (CID 107717162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).