N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride

C22H24BrClN2O2 — CID 17292852

IUPACN-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride
SMILESCCOc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccccc1.Cl
InChIInChI=1S/C22H23BrN2O2.ClH/c1-2-26-21-13-19(15-25-14-17-8-10-24-11-9-17)12-20(23)22(21)27-16-18-6-4-3-5-7-18;/h3-13,25H,2,14-16H2,1H3;1H
InChIKeyWMGMJNXQDHKCMP-UHFFFAOYSA-N
MW463.80 g/mol
LogP5.53
Rot. Bonds9

About N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride

N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride (PubChem CID 17292852) has the molecular formula C22H24BrClN2O2 and a molecular weight of 463.80 g/mol. Its IUPAC name is N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride
PubChem CID17292852
Molecular FormulaC22H24BrClN2O2
Molecular Weight463.80 g/mol
Exact Mass462.07
IUPAC NameN-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride
SMILESCCOc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccccc1.Cl
InChIInChI=1S/C22H23BrN2O2.ClH/c1-2-26-21-13-19(15-25-14-17-8-10-24-11-9-17)12-20(23)22(21)27-16-18-6-4-3-5-7-18;/h3-13,25H,2,14-16H2,1H3;1H
InChIKeyWMGMJNXQDHKCMP-UHFFFAOYSA-N
XLogP5.53
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.80
LogP ≤ 55.53
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-4-ylmethanamine;hydrochloride
CID 17292876
4-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]pyridine
CID 43627281
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17295891
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 17289288
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylmethanamine
CID 29226744
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17292612
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 17289290
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 2950817
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17292621
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 4718456
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 17055367
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine
CID 4716491

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride?
The IUPAC name of N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride (CID 17292852) is N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride.
What is the SMILES notation for N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride?
The canonical SMILES for N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride is CCOc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccccc1.Cl.
What is the InChIKey of N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride?
The InChIKey is WMGMJNXQDHKCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O2.ClH/c1-2-26-21-13-19(15-25-14-17-8-10-24-11-9-17)12-20(23)22(21)27-16-18-6-4-3-5-7-18;/h3-13,25H,2,14-16H2,1H3;1H.
What are the key properties of N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride?
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride has a molecular weight of 463.80 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride is sourced from PubChem (CID 17292852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).