N-[3-[3-(2,4-dichlorophenyl)pyrrol-1-yl]propyl]-5-nitropyridin-2-amine

C18H16Cl2N4O2 — CID 141085826

IUPACN-[3-[3-(2,4-dichlorophenyl)pyrrol-1-yl]propyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCCCn2ccc(-c3ccc(Cl)cc3Cl)c2)nc1
InChIInChI=1S/C18H16Cl2N4O2/c19-14-2-4-16(17(20)10-14)13-6-9-23(12-13)8-1-7-21-18-5-3-15(11-22-18)24(25)26/h2-6,9-12H,1,7-8H2,(H,21,22)
InChIKeyPJJXAPKXCPLODI-UHFFFAOYSA-N
MW391.26 g/mol
LogP5.27
Rot. Bonds7

About N-[3-[3-(2,4-dichlorophenyl)pyrrol-1-yl]propyl]-5-nitropyridin-2-amine

N-[3-[3-(2,4-dichlorophenyl)pyrrol-1-yl]propyl]-5-nitropyridin-2-amine (PubChem CID 141085826) has the molecular formula C18H16Cl2N4O2 and a molecular weight of 391.26 g/mol. Its IUPAC name is N-[3-[3-(2,4-dichlorophenyl)pyrrol-1-yl]propyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[3-[3-(2,4-dichlorophenyl)pyrrol-1-yl]propyl]-5-nitropyridin-2-amine
PubChem CID141085826
Molecular FormulaC18H16Cl2N4O2
Molecular Weight391.26 g/mol
Exact Mass390.07
IUPAC NameN-[3-[3-(2,4-dichlorophenyl)pyrrol-1-yl]propyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCCCn2ccc(-c3ccc(Cl)cc3Cl)c2)nc1
InChIInChI=1S/C18H16Cl2N4O2/c19-14-2-4-16(17(20)10-14)13-6-9-23(12-13)8-1-7-21-18-5-3-15(11-22-18)24(25)26/h2-6,9-12H,1,7-8H2,(H,21,22)
InChIKeyPJJXAPKXCPLODI-UHFFFAOYSA-N
XLogP5.27
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.26
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 28514790
N-[2-[5-(2-aminoethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]ethyl]-5-nitropyridin-2-amine
CID 68710531
N-[2-(3-chlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 18194894
N-(2,4-dichlorophenyl)-5-nitropyridin-2-amine
CID 4764041
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;trihydrochloride
CID 141018206
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;hydrochloride
CID 141044426
N',N'-diethyl-N-(5-nitro-2-pyridinyl)propane-1,3-diamine
CID 28538897
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 28544299
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitropyridin-2-amine
CID 133295463
N-[3-(2,3-dihydroindol-1-yl)propyl]-5-nitropyridin-2-amine
CID 34058867
N-methyl-2-[(5-nitro-2-pyridinyl)amino]ethanesulfonamide
CID 102675378
N-[3-(2-methoxyethoxy)propyl]-5-nitropyridin-2-amine
CID 103604260

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2,4-dichlorophenyl)pyrrol-1-yl]propyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[3-[3-(2,4-dichlorophenyl)pyrrol-1-yl]propyl]-5-nitropyridin-2-amine (CID 141085826) is N-[3-[3-(2,4-dichlorophenyl)pyrrol-1-yl]propyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[3-[3-(2,4-dichlorophenyl)pyrrol-1-yl]propyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[3-[3-(2,4-dichlorophenyl)pyrrol-1-yl]propyl]-5-nitropyridin-2-amine is O=[N+]([O-])c1ccc(NCCCn2ccc(-c3ccc(Cl)cc3Cl)c2)nc1.
What is the InChIKey of N-[3-[3-(2,4-dichlorophenyl)pyrrol-1-yl]propyl]-5-nitropyridin-2-amine?
The InChIKey is PJJXAPKXCPLODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O2/c19-14-2-4-16(17(20)10-14)13-6-9-23(12-13)8-1-7-21-18-5-3-15(11-22-18)24(25)26/h2-6,9-12H,1,7-8H2,(H,21,22).
What are the key properties of N-[3-[3-(2,4-dichlorophenyl)pyrrol-1-yl]propyl]-5-nitropyridin-2-amine?
N-[3-[3-(2,4-dichlorophenyl)pyrrol-1-yl]propyl]-5-nitropyridin-2-amine has a molecular weight of 391.26 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2,4-dichlorophenyl)pyrrol-1-yl]propyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 141085826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).