1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine

C21H20Cl2N2O2 — CID 979901

IUPAC1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine
SMILESCOc1cc(CNCc2ccccn2)ccc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C21H20Cl2N2O2/c1-26-21-11-15(12-24-13-16-5-2-3-10-25-16)8-9-20(21)27-14-17-18(22)6-4-7-19(17)23/h2-11,24H,12-14H2,1H3
InChIKeyUNOAJOUPOZIZLR-UHFFFAOYSA-N
MW403.31 g/mol
LogP5.27
Rot. Bonds8

About 1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine

1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine (PubChem CID 979901) has the molecular formula C21H20Cl2N2O2 and a molecular weight of 403.31 g/mol. Its IUPAC name is 1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine
PubChem CID979901
Molecular FormulaC21H20Cl2N2O2
Molecular Weight403.31 g/mol
Exact Mass402.09
IUPAC Name1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine
SMILESCOc1cc(CNCc2ccccn2)ccc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C21H20Cl2N2O2/c1-26-21-11-15(12-24-13-16-5-2-3-10-25-16)8-9-20(21)27-14-17-18(22)6-4-7-19(17)23/h2-11,24H,12-14H2,1H3
InChIKeyUNOAJOUPOZIZLR-UHFFFAOYSA-N
XLogP5.27
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.31
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 4719406
CID 4719406
CID 9953237
CID 9953237
CID 11948807
CID 11948807
CID 11237358
CID 11237358
CID 9611501
CID 9611501
CID 1618543
CID 1618543
CID 1817855
CID 1817855
CID 1818019
CID 1818019
CID 2949886
CID 2949886
CID 2959099
CID 2959099
CID 2968829
CID 2968829
CID 2969655
CID 2969655

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine?
The IUPAC name of 1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine (CID 979901) is 1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for 1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine is COc1cc(CNCc2ccccn2)ccc1OCc1c(Cl)cccc1Cl.
What is the InChIKey of 1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine?
The InChIKey is UNOAJOUPOZIZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2/c1-26-21-11-15(12-24-13-16-5-2-3-10-25-16)8-9-20(21)27-14-17-18(22)6-4-7-19(17)23/h2-11,24H,12-14H2,1H3.
What are the key properties of 1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine?
1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine has a molecular weight of 403.31 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 979901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).