N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride

C22H23BrCl2N2O2 — CID 17289290

IUPACN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
SMILESCCOc1cc(CNCc2cccnc2)cc(Br)c1OCc1ccccc1Cl.Cl
InChIInChI=1S/C22H22BrClN2O2.ClH/c1-2-27-21-11-17(14-26-13-16-6-5-9-25-12-16)10-19(23)22(21)28-15-18-7-3-4-8-20(18)24;/h3-12,26H,2,13-15H2,1H3;1H
InChIKeyBOPOCRJBAHROEO-UHFFFAOYSA-N
MW498.25 g/mol
LogP6.19
Rot. Bonds9

About N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride

N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride (PubChem CID 17289290) has the molecular formula C22H23BrCl2N2O2 and a molecular weight of 498.25 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
PubChem CID17289290
Molecular FormulaC22H23BrCl2N2O2
Molecular Weight498.25 g/mol
Exact Mass496.03
IUPAC NameN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
SMILESCCOc1cc(CNCc2cccnc2)cc(Br)c1OCc1ccccc1Cl.Cl
InChIInChI=1S/C22H22BrClN2O2.ClH/c1-2-27-21-11-17(14-26-13-16-6-5-9-25-12-16)10-19(23)22(21)28-15-18-7-3-4-8-20(18)24;/h3-12,26H,2,13-15H2,1H3;1H
InChIKeyBOPOCRJBAHROEO-UHFFFAOYSA-N
XLogP6.19
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.25
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 17289288
2-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17295117
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289443
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 4717383
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]prop-2-en-1-amine
CID 4717931
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17292621
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207246
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-4-ylmethanamine
CID 3162186
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17292852
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol
CID 4720604
1-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-3-ylmethyl)methanamine;hydrochloride
CID 17289276
1-(3-bromo-4-ethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
CID 17157332

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride?
The IUPAC name of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride (CID 17289290) is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride?
The canonical SMILES for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride is CCOc1cc(CNCc2cccnc2)cc(Br)c1OCc1ccccc1Cl.Cl.
What is the InChIKey of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride?
The InChIKey is BOPOCRJBAHROEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN2O2.ClH/c1-2-27-21-11-17(14-26-13-16-6-5-9-25-12-16)10-19(23)22(21)28-15-18-7-3-4-8-20(18)24;/h3-12,26H,2,13-15H2,1H3;1H.
What are the key properties of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride?
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride has a molecular weight of 498.25 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride is sourced from PubChem (CID 17289290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).