N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-3-ylmethanamine

C21H19BrClFN2O2 — CID 66534833

IUPACN-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-3-ylmethanamine
SMILESCOc1cc(CNCc2cccnc2)c(Br)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C21H19BrClFN2O2/c1-27-20-7-16(12-26-11-14-3-2-6-25-10-14)18(22)9-21(20)28-13-15-4-5-17(24)8-19(15)23/h2-10,26H,11-13H2,1H3
InChIKeyNMDZYAVQAPYCRW-UHFFFAOYSA-N
MW465.75 g/mol
LogP5.51
Rot. Bonds8

About N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-3-ylmethanamine

N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-3-ylmethanamine (PubChem CID 66534833) has the molecular formula C21H19BrClFN2O2 and a molecular weight of 465.75 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-3-ylmethanamine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-3-ylmethanamine
PubChem CID66534833
Molecular FormulaC21H19BrClFN2O2
Molecular Weight465.75 g/mol
Exact Mass464.03
IUPAC NameN-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-3-ylmethanamine
SMILESCOc1cc(CNCc2cccnc2)c(Br)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C21H19BrClFN2O2/c1-27-20-7-16(12-26-11-14-3-2-6-25-10-14)18(22)9-21(20)28-13-15-4-5-17(24)8-19(15)23/h2-10,26H,11-13H2,1H3
InChIKeyNMDZYAVQAPYCRW-UHFFFAOYSA-N
XLogP5.51
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.75
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-3-ylmethanamine?
The IUPAC name of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-3-ylmethanamine (CID 66534833) is N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-3-ylmethanamine.
What is the SMILES notation for N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-3-ylmethanamine?
The canonical SMILES for N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-3-ylmethanamine is COc1cc(CNCc2cccnc2)c(Br)cc1OCc1ccc(F)cc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-3-ylmethanamine?
The InChIKey is NMDZYAVQAPYCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClFN2O2/c1-27-20-7-16(12-26-11-14-3-2-6-25-10-14)18(22)9-21(20)28-13-15-4-5-17(24)8-19(15)23/h2-10,26H,11-13H2,1H3.
What are the key properties of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-3-ylmethanamine?
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-3-ylmethanamine has a molecular weight of 465.75 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-3-ylmethanamine is sourced from PubChem (CID 66534833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).