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

C21H21BrCl2N2O2 — CID 17292621

IUPACN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
SMILESCOc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccccc1Cl.Cl
InChIInChI=1S/C21H20BrClN2O2.ClH/c1-26-20-11-16(13-25-12-15-6-8-24-9-7-15)10-18(22)21(20)27-14-17-4-2-3-5-19(17)23;/h2-11,25H,12-14H2,1H3;1H
InChIKeyUCWGQPKADDVYTJ-UHFFFAOYSA-N
MW484.22 g/mol
LogP5.80
Rot. Bonds8

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

N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride (PubChem CID 17292621) has the molecular formula C21H21BrCl2N2O2 and a molecular weight of 484.22 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
PubChem CID17292621
Molecular FormulaC21H21BrCl2N2O2
Molecular Weight484.22 g/mol
Exact Mass482.02
IUPAC NameN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
SMILESCOc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccccc1Cl.Cl
InChIInChI=1S/C21H20BrClN2O2.ClH/c1-26-20-11-16(13-25-12-15-6-8-24-9-7-15)10-18(22)21(20)27-14-17-4-2-3-5-19(17)23;/h2-11,25H,12-14H2,1H3;1H
InChIKeyUCWGQPKADDVYTJ-UHFFFAOYSA-N
XLogP5.80
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.22
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718228
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17292612
1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol;hydrochloride
CID 17290404
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291064
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 4721356
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine
CID 3162172
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155333
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 17289290
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-4-ylmethanamine
CID 3162186
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine;hydrochloride
CID 17291377
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(2-chlorophenyl)methanamine
CID 4715683
1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylhydrazine
CID 169386308

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride?
The IUPAC name of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride (CID 17292621) is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride?
The canonical SMILES for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride is COc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccccc1Cl.Cl.
What is the InChIKey of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride?
The InChIKey is UCWGQPKADDVYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN2O2.ClH/c1-26-20-11-16(13-25-12-15-6-8-24-9-7-15)10-18(22)21(20)27-14-17-4-2-3-5-19(17)23;/h2-11,25H,12-14H2,1H3;1H.
What are the key properties of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride?
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride has a molecular weight of 484.22 g/mol, XLogP of 5.80, 8 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-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride is sourced from PubChem (CID 17292621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).