N-[2-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine

C13H11Cl2N3O2 — CID 28514790

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCCc2ccc(Cl)cc2Cl)nc1
InChIInChI=1S/C13H11Cl2N3O2/c14-10-2-1-9(12(15)7-10)5-6-16-13-4-3-11(8-17-13)18(19)20/h1-4,7-8H,5-6H2,(H,16,17)
InChIKeyJBNKYPIEFLHMOV-UHFFFAOYSA-N
MW312.16 g/mol
LogP3.95
Rot. Bonds5

About N-[2-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine

N-[2-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine (PubChem CID 28514790) has the molecular formula C13H11Cl2N3O2 and a molecular weight of 312.16 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine
PubChem CID28514790
Molecular FormulaC13H11Cl2N3O2
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCCc2ccc(Cl)cc2Cl)nc1
InChIInChI=1S/C13H11Cl2N3O2/c14-10-2-1-9(12(15)7-10)5-6-16-13-4-3-11(8-17-13)18(19)20/h1-4,7-8H,5-6H2,(H,16,17)
InChIKeyJBNKYPIEFLHMOV-UHFFFAOYSA-N
XLogP3.95
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 53.95
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

N-[2-(3-chlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 18194894
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitropyridin-2-amine
CID 133295463
N-[3-[3-(2,4-dichlorophenyl)pyrrol-1-yl]propyl]-5-nitropyridin-2-amine
CID 141085826
N-(2,4-dichlorophenyl)-5-nitropyridin-2-amine
CID 4764041
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;hydrochloride
CID 141044426
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;trihydrochloride
CID 141018206
N-[2-[5-(2-aminoethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]ethyl]-5-nitropyridin-2-amine
CID 68710531
N-[2-(2-methoxy-5-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 27818248
N-[6-[2-(2,4-dichlorophenyl)ethylamino]-3-pyridinyl]propane-1-sulfonamide
CID 113015866
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 28544299
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-nitropyridin-2-amine
CID 16564066
2-N-[2-(2,4-dichlorophenyl)ethyl]-4-methylpyridine-2,5-diamine
CID 79172913

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine (CID 28514790) is N-[2-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine is O=[N+]([O-])c1ccc(NCCc2ccc(Cl)cc2Cl)nc1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine?
The InChIKey is JBNKYPIEFLHMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O2/c14-10-2-1-9(12(15)7-10)5-6-16-13-4-3-11(8-17-13)18(19)20/h1-4,7-8H,5-6H2,(H,16,17).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine?
N-[2-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine has a molecular weight of 312.16 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 28514790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).