N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine

C22H22BrClN2O3 — CID 66535984

IUPACN-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
SMILESCOc1ccc(Br)c(CNCCOc2ccccn2)c1OCc1ccccc1Cl
InChIInChI=1S/C22H22BrClN2O3/c1-27-20-10-9-18(23)17(14-25-12-13-28-21-8-4-5-11-26-21)22(20)29-15-16-6-2-3-7-19(16)24/h2-11,25H,12-15H2,1H3
InChIKeyNBBCSBMRUGEOCF-UHFFFAOYSA-N
MW477.79 g/mol
LogP5.25
Rot. Bonds10

About N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine

N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine (PubChem CID 66535984) has the molecular formula C22H22BrClN2O3 and a molecular weight of 477.79 g/mol. Its IUPAC name is N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine.

Molecular Properties

Compound NameN-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
PubChem CID66535984
Molecular FormulaC22H22BrClN2O3
Molecular Weight477.79 g/mol
Exact Mass476.05
IUPAC NameN-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
SMILESCOc1ccc(Br)c(CNCCOc2ccccn2)c1OCc1ccccc1Cl
InChIInChI=1S/C22H22BrClN2O3/c1-27-20-10-9-18(23)17(14-25-12-13-28-21-8-4-5-11-26-21)22(20)29-15-16-6-2-3-7-19(16)24/h2-11,25H,12-15H2,1H3
InChIKeyNBBCSBMRUGEOCF-UHFFFAOYSA-N
XLogP5.25
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.79
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66536702
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 66536113
N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66535800
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 66538742
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 66535982
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 66536038
N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 66537190
N-[(2-chlorophenyl)methyl]-2-pyridin-2-yloxyethanamine
CID 51370500
N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-pyridin-2-ylmethanamine
CID 66536614
N-[(2-chlorophenyl)methyl]-2-pyridin-2-yloxyethanamine;hydrochloride
CID 132892888
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopentanamine
CID 66536080
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
CID 124869858

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine?
The IUPAC name of N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine (CID 66535984) is N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine.
What is the SMILES notation for N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine?
The canonical SMILES for N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine is COc1ccc(Br)c(CNCCOc2ccccn2)c1OCc1ccccc1Cl.
What is the InChIKey of N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine?
The InChIKey is NBBCSBMRUGEOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN2O3/c1-27-20-10-9-18(23)17(14-25-12-13-28-21-8-4-5-11-26-21)22(20)29-15-16-6-2-3-7-19(16)24/h2-11,25H,12-15H2,1H3.
What are the key properties of N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine?
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine has a molecular weight of 477.79 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine is sourced from PubChem (CID 66535984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).