4-chloropyridine;5-iodo-2-(oxolan-3-yloxy)aniline;N-[5-iodo-2-(oxolan-3-yloxy)phenyl]pyridin-4-amine

C30H31ClI2N4O4 — CID 161090343

IUPAC4-chloropyridine;5-iodo-2-(oxolan-3-yloxy)aniline;N-[5-iodo-2-(oxolan-3-yloxy)phenyl]pyridin-4-amine
SMILESClc1ccncc1.Ic1ccc(OC2CCOC2)c(Nc2ccncc2)c1.Nc1cc(I)ccc1OC1CCOC1
InChIInChI=1S/C15H15IN2O2.C10H12INO2.C5H4ClN/c16-11-1-2-15(20-13-5-8-19-10-13)14(9-11)18-12-3-6-17-7-4-12;11-7-1-2-10(9(12)5-7)14-8-3-4-13-6-8;6-5-1-3-7-4-2-5/h1-4,6-7,9,13H,5,8,10H2,(H,17,18);1-2,5,8H,3-4,6,12H2;1-4H
InChIKeyUHBXISVWZVIQSH-UHFFFAOYSA-N
MW800.86 g/mol
LogP7.37
Rot. Bonds6

About 4-chloropyridine;5-iodo-2-(oxolan-3-yloxy)aniline;N-[5-iodo-2-(oxolan-3-yloxy)phenyl]pyridin-4-amine

4-chloropyridine;5-iodo-2-(oxolan-3-yloxy)aniline;N-[5-iodo-2-(oxolan-3-yloxy)phenyl]pyridin-4-amine (PubChem CID 161090343) has the molecular formula C30H31ClI2N4O4 and a molecular weight of 800.86 g/mol. Its IUPAC name is 4-chloropyridine;5-iodo-2-(oxolan-3-yloxy)aniline;N-[5-iodo-2-(oxolan-3-yloxy)phenyl]pyridin-4-amine.

Molecular Properties

Compound Name4-chloropyridine;5-iodo-2-(oxolan-3-yloxy)aniline;N-[5-iodo-2-(oxolan-3-yloxy)phenyl]pyridin-4-amine
PubChem CID161090343
Molecular FormulaC30H31ClI2N4O4
Molecular Weight800.86 g/mol
Exact Mass800.01
IUPAC Name4-chloropyridine;5-iodo-2-(oxolan-3-yloxy)aniline;N-[5-iodo-2-(oxolan-3-yloxy)phenyl]pyridin-4-amine
SMILESClc1ccncc1.Ic1ccc(OC2CCOC2)c(Nc2ccncc2)c1.Nc1cc(I)ccc1OC1CCOC1
InChIInChI=1S/C15H15IN2O2.C10H12INO2.C5H4ClN/c16-11-1-2-15(20-13-5-8-19-10-13)14(9-11)18-12-3-6-17-7-4-12;11-7-1-2-10(9(12)5-7)14-8-3-4-13-6-8;6-5-1-3-7-4-2-5/h1-4,6-7,9,13H,5,8,10H2,(H,17,18);1-2,5,8H,3-4,6,12H2;1-4H
InChIKeyUHBXISVWZVIQSH-UHFFFAOYSA-N
XLogP7.37
TPSA100.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.86
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[5-iodo-2-(oxolan-3-yloxy)phenyl]pyridin-4-amine
CID 58221515
(S)-N-(5-iodo-2-(tetrahydrofuran-3-yloxy)phenyl)pyridin-4-amine
CID 67095474
5-chloro-4-N-[5-iodo-2-(oxolan-3-yloxy)phenyl]pyrimidine-2,4-diamine;4,5-dichloropyrimidin-2-amine;5-iodo-2-[(3S)-oxolan-3-yl]oxyaniline
CID 157589193
5-chloro-4-N-[5-iodo-2-(oxolan-3-yloxy)phenyl]pyrimidine-2,4-diamine;4,5-dichloropyrimidin-2-amine;5-iodo-2-(oxolan-3-yloxy)aniline
CID 157589194
5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;4,5-dichloropyrimidin-2-amine;5-iodo-2-(2-methoxyethoxy)aniline
CID 159711027
5-chloro-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidin-4-amine;5-chloro-4-N-[5-iodo-2-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine
CID 161318945
2-chloro-N-(2-phenoxyphenyl)pyridin-4-amine
CID 102823956

Frequently Asked Questions

What is the IUPAC name of 4-chloropyridine;5-iodo-2-(oxolan-3-yloxy)aniline;N-[5-iodo-2-(oxolan-3-yloxy)phenyl]pyridin-4-amine?
The IUPAC name of 4-chloropyridine;5-iodo-2-(oxolan-3-yloxy)aniline;N-[5-iodo-2-(oxolan-3-yloxy)phenyl]pyridin-4-amine (CID 161090343) is 4-chloropyridine;5-iodo-2-(oxolan-3-yloxy)aniline;N-[5-iodo-2-(oxolan-3-yloxy)phenyl]pyridin-4-amine.
What is the SMILES notation for 4-chloropyridine;5-iodo-2-(oxolan-3-yloxy)aniline;N-[5-iodo-2-(oxolan-3-yloxy)phenyl]pyridin-4-amine?
The canonical SMILES for 4-chloropyridine;5-iodo-2-(oxolan-3-yloxy)aniline;N-[5-iodo-2-(oxolan-3-yloxy)phenyl]pyridin-4-amine is Clc1ccncc1.Ic1ccc(OC2CCOC2)c(Nc2ccncc2)c1.Nc1cc(I)ccc1OC1CCOC1.
What is the InChIKey of 4-chloropyridine;5-iodo-2-(oxolan-3-yloxy)aniline;N-[5-iodo-2-(oxolan-3-yloxy)phenyl]pyridin-4-amine?
The InChIKey is UHBXISVWZVIQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2O2.C10H12INO2.C5H4ClN/c16-11-1-2-15(20-13-5-8-19-10-13)14(9-11)18-12-3-6-17-7-4-12;11-7-1-2-10(9(12)5-7)14-8-3-4-13-6-8;6-5-1-3-7-4-2-5/h1-4,6-7,9,13H,5,8,10H2,(H,17,18);1-2,5,8H,3-4,6,12H2;1-4H.
What are the key properties of 4-chloropyridine;5-iodo-2-(oxolan-3-yloxy)aniline;N-[5-iodo-2-(oxolan-3-yloxy)phenyl]pyridin-4-amine?
4-chloropyridine;5-iodo-2-(oxolan-3-yloxy)aniline;N-[5-iodo-2-(oxolan-3-yloxy)phenyl]pyridin-4-amine has a molecular weight of 800.86 g/mol, XLogP of 7.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloropyridine;5-iodo-2-(oxolan-3-yloxy)aniline;N-[5-iodo-2-(oxolan-3-yloxy)phenyl]pyridin-4-amine is sourced from PubChem (CID 161090343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).