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

C21H22BrClN2O2 — CID 17157325

IUPACN-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride
SMILESCOc1cc(Br)cc(CNCc2cccnc2)c1OCc1ccccc1.Cl
InChIInChI=1S/C21H21BrN2O2.ClH/c1-25-20-11-19(22)10-18(14-24-13-17-8-5-9-23-12-17)21(20)26-15-16-6-3-2-4-7-16;/h2-12,24H,13-15H2,1H3;1H
InChIKeySHFGGXHPGACMQW-UHFFFAOYSA-N
MW449.78 g/mol
LogP5.14
Rot. Bonds8

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

N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride (PubChem CID 17157325) has the molecular formula C21H22BrClN2O2 and a molecular weight of 449.78 g/mol. Its IUPAC name is N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride
PubChem CID17157325
Molecular FormulaC21H22BrClN2O2
Molecular Weight449.78 g/mol
Exact Mass448.06
IUPAC NameN-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride
SMILESCOc1cc(Br)cc(CNCc2cccnc2)c1OCc1ccccc1.Cl
InChIInChI=1S/C21H21BrN2O2.ClH/c1-25-20-11-19(22)10-18(14-24-13-17-8-5-9-23-12-17)21(20)26-15-16-6-3-2-4-7-16;/h2-12,24H,13-15H2,1H3;1H
InChIKeySHFGGXHPGACMQW-UHFFFAOYSA-N
XLogP5.14
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.78
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine chloride
CID 53350927
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 66535478
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;dihydrochloride
CID 90485938
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-pyridin-3-ylmethanamine
CID 1017197
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17209150
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 17208752
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride
CID 17214854
5-bromo-1-(chloromethyl)-3-methoxy-2-phenylmethoxybenzene
CID 146277743
N-[[5-chloro-3-methoxy-2-(pyridin-3-ylmethoxy)phenyl]methyl]ethanamine
CID 104664670
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
CID 17055191
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 6473186

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride?
The IUPAC name of N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride (CID 17157325) is N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride.
What is the SMILES notation for N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride?
The canonical SMILES for N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride is COc1cc(Br)cc(CNCc2cccnc2)c1OCc1ccccc1.Cl.
What is the InChIKey of N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride?
The InChIKey is SHFGGXHPGACMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O2.ClH/c1-25-20-11-19(22)10-18(14-24-13-17-8-5-9-23-12-17)21(20)26-15-16-6-3-2-4-7-16;/h2-12,24H,13-15H2,1H3;1H.
What are the key properties of N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride?
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride has a molecular weight of 449.78 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride is sourced from PubChem (CID 17157325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).