2-(4,6-dichloro-5-methyl-3-pyridinyl)-1-(2,6-difluoro-3,5-dimethoxyphenyl)ethanamine;hydrochloride

C16H17Cl3F2N2O2 — CID 172778348

IUPAC2-(4,6-dichloro-5-methyl-3-pyridinyl)-1-(2,6-difluoro-3,5-dimethoxyphenyl)ethanamine;hydrochloride
SMILESCOc1cc(OC)c(F)c(C(N)Cc2cnc(Cl)c(C)c2Cl)c1F.Cl
InChIInChI=1S/C16H16Cl2F2N2O2.ClH/c1-7-13(17)8(6-22-16(7)18)4-9(21)12-14(19)10(23-2)5-11(24-3)15(12)20;/h5-6,9H,4,21H2,1-3H3;1H
InChIKeyNXHUXCSTGNEGDN-UHFFFAOYSA-N
MW413.68 g/mol
LogP4.66
Rot. Bonds5

About 2-(4,6-dichloro-5-methyl-3-pyridinyl)-1-(2,6-difluoro-3,5-dimethoxyphenyl)ethanamine;hydrochloride

2-(4,6-dichloro-5-methyl-3-pyridinyl)-1-(2,6-difluoro-3,5-dimethoxyphenyl)ethanamine;hydrochloride (PubChem CID 172778348) has the molecular formula C16H17Cl3F2N2O2 and a molecular weight of 413.68 g/mol. Its IUPAC name is 2-(4,6-dichloro-5-methyl-3-pyridinyl)-1-(2,6-difluoro-3,5-dimethoxyphenyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(4,6-dichloro-5-methyl-3-pyridinyl)-1-(2,6-difluoro-3,5-dimethoxyphenyl)ethanamine;hydrochloride
PubChem CID172778348
Molecular FormulaC16H17Cl3F2N2O2
Molecular Weight413.68 g/mol
Exact Mass412.03
IUPAC Name2-(4,6-dichloro-5-methyl-3-pyridinyl)-1-(2,6-difluoro-3,5-dimethoxyphenyl)ethanamine;hydrochloride
SMILESCOc1cc(OC)c(F)c(C(N)Cc2cnc(Cl)c(C)c2Cl)c1F.Cl
InChIInChI=1S/C16H16Cl2F2N2O2.ClH/c1-7-13(17)8(6-22-16(7)18)4-9(21)12-14(19)10(23-2)5-11(24-3)15(12)20;/h5-6,9H,4,21H2,1-3H3;1H
InChIKeyNXHUXCSTGNEGDN-UHFFFAOYSA-N
XLogP4.66
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.68
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[[2-(3,5-dimethoxyphenyl)-3-pyridinyl]methyl]aniline
CID 168298105
N'-[[5-(3,5-dimethoxyphenyl)-3-pyridinyl]methyl]-N'-methylethane-1,2-diamine
CID 172460333
4-(3,5-Dimethoxyphenyl)-6-methyl-5-(2,4,6-trifluorophenyl)-3-pyridineacetonitrile
CID 44546594
4-(3,5-Dimethoxyphenyl)-5-ethyl-2-methyl-3-(2,4,6-trifluorophenyl)pyridine
CID 67076012
4-(3,5-Dimethoxyphenyl)-3-(4-fluorophenyl)-2-methyl-5-(1-methylethyl)pyridine
CID 67076023
4-(3,5-Dimethoxyphenyl)-3-(4-fluorophenyl)-2-methyl-5-propylpyridine
CID 67076025
4-(3,5-Dimethoxyphenyl)-3-(4-fluorophenyl)-2-methyl-5-(1-methylethenyl)pyridine
CID 67076031
5-(Chloromethyl)-4-(3,5-dimethoxyphenyl)-2-methyl-3-(2,4,6-trifluorophenyl)pyridine
CID 67076358
2-[4-(2-Chloro-3,5-dimethoxyphenyl)-6-methyl-5-(2,4,6-trifluorophenyl)-3-pyridinyl]acetonitrile
CID 67076366
4-(5-Chloro-2-methoxypyridin-3-yl)-3-trifluoromethoxy-benzylamine
CID 67246473
2-(2-Chloro-4-pyridinyl)-3-fluoro-4-methoxyaniline
CID 87645781
(6-Chloro-3-pyridinyl)-(2,4-difluoro-3-phenoxyphenyl)methanamine
CID 89544133

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dichloro-5-methyl-3-pyridinyl)-1-(2,6-difluoro-3,5-dimethoxyphenyl)ethanamine;hydrochloride?
The IUPAC name of 2-(4,6-dichloro-5-methyl-3-pyridinyl)-1-(2,6-difluoro-3,5-dimethoxyphenyl)ethanamine;hydrochloride (CID 172778348) is 2-(4,6-dichloro-5-methyl-3-pyridinyl)-1-(2,6-difluoro-3,5-dimethoxyphenyl)ethanamine;hydrochloride.
What is the SMILES notation for 2-(4,6-dichloro-5-methyl-3-pyridinyl)-1-(2,6-difluoro-3,5-dimethoxyphenyl)ethanamine;hydrochloride?
The canonical SMILES for 2-(4,6-dichloro-5-methyl-3-pyridinyl)-1-(2,6-difluoro-3,5-dimethoxyphenyl)ethanamine;hydrochloride is COc1cc(OC)c(F)c(C(N)Cc2cnc(Cl)c(C)c2Cl)c1F.Cl.
What is the InChIKey of 2-(4,6-dichloro-5-methyl-3-pyridinyl)-1-(2,6-difluoro-3,5-dimethoxyphenyl)ethanamine;hydrochloride?
The InChIKey is NXHUXCSTGNEGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2F2N2O2.ClH/c1-7-13(17)8(6-22-16(7)18)4-9(21)12-14(19)10(23-2)5-11(24-3)15(12)20;/h5-6,9H,4,21H2,1-3H3;1H.
What are the key properties of 2-(4,6-dichloro-5-methyl-3-pyridinyl)-1-(2,6-difluoro-3,5-dimethoxyphenyl)ethanamine;hydrochloride?
2-(4,6-dichloro-5-methyl-3-pyridinyl)-1-(2,6-difluoro-3,5-dimethoxyphenyl)ethanamine;hydrochloride has a molecular weight of 413.68 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dichloro-5-methyl-3-pyridinyl)-1-(2,6-difluoro-3,5-dimethoxyphenyl)ethanamine;hydrochloride is sourced from PubChem (CID 172778348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).