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

C21H21Cl3N2O2 — CID 2980469

IUPAC1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
SMILESCOc1cc(CNCc2ccccn2)ccc1OCc1c(Cl)cccc1Cl.Cl
InChIInChI=1S/C21H20Cl2N2O2.ClH/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;1H
InChIKeyQWRFXOQPUMHTPM-UHFFFAOYSA-N
MW439.77 g/mol
LogP5.69
Rot. Bonds8

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

1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine;hydrochloride (PubChem CID 2980469) has the molecular formula C21H21Cl3N2O2 and a molecular weight of 439.77 g/mol. Its IUPAC name is 1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine;hydrochloride.

Molecular Properties

Compound Name1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
PubChem CID2980469
Molecular FormulaC21H21Cl3N2O2
Molecular Weight439.77 g/mol
Exact Mass438.07
IUPAC Name1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
SMILESCOc1cc(CNCc2ccccn2)ccc1OCc1c(Cl)cccc1Cl.Cl
InChIInChI=1S/C21H20Cl2N2O2.ClH/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;1H
InChIKeyQWRFXOQPUMHTPM-UHFFFAOYSA-N
XLogP5.69
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.77
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine;hydrochloride?
The IUPAC name of 1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine;hydrochloride (CID 2980469) is 1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine;hydrochloride.
What is the SMILES notation for 1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine;hydrochloride?
The canonical SMILES for 1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine;hydrochloride is COc1cc(CNCc2ccccn2)ccc1OCc1c(Cl)cccc1Cl.Cl.
What is the InChIKey of 1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine;hydrochloride?
The InChIKey is QWRFXOQPUMHTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2.ClH/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;1H.
What are the key properties of 1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine;hydrochloride?
1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine;hydrochloride has a molecular weight of 439.77 g/mol, XLogP of 5.69, 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;hydrochloride is sourced from PubChem (CID 2980469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).