N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine

C23H25BrN2O3 — CID 66525914

IUPACN-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine
SMILESCOc1cc(CNCCOc2ccccn2)cc(Br)c1OCc1ccccc1C
InChIInChI=1S/C23H25BrN2O3/c1-17-7-3-4-8-19(17)16-29-23-20(24)13-18(14-21(23)27-2)15-25-11-12-28-22-9-5-6-10-26-22/h3-10,13-14,25H,11-12,15-16H2,1-2H3
InChIKeyJXDVQOQAXTXLBW-UHFFFAOYSA-N
MW457.37 g/mol
LogP4.91
Rot. Bonds10

About N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine

N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine (PubChem CID 66525914) has the molecular formula C23H25BrN2O3 and a molecular weight of 457.37 g/mol. Its IUPAC name is N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine.

Molecular Properties

Compound NameN-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine
PubChem CID66525914
Molecular FormulaC23H25BrN2O3
Molecular Weight457.37 g/mol
Exact Mass456.10
IUPAC NameN-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine
SMILESCOc1cc(CNCCOc2ccccn2)cc(Br)c1OCc1ccccc1C
InChIInChI=1S/C23H25BrN2O3/c1-17-7-3-4-8-19(17)16-29-23-20(24)13-18(14-21(23)27-2)15-25-11-12-28-22-9-5-6-10-26-22/h3-10,13-14,25H,11-12,15-16H2,1-2H3
InChIKeyJXDVQOQAXTXLBW-UHFFFAOYSA-N
XLogP4.91
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 54.91
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-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526438
N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66536702
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66526110
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66526025
3-pyridin-2-yloxy-N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine
CID 66526320
N-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66525983
N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66525941
(2S)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 51991300
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methoxyethanamine
CID 4720764
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526310
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66535984
N-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66526352

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine?
The IUPAC name of N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine (CID 66525914) is N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine.
What is the SMILES notation for N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine?
The canonical SMILES for N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine is COc1cc(CNCCOc2ccccn2)cc(Br)c1OCc1ccccc1C.
What is the InChIKey of N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine?
The InChIKey is JXDVQOQAXTXLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O3/c1-17-7-3-4-8-19(17)16-29-23-20(24)13-18(14-21(23)27-2)15-25-11-12-28-22-9-5-6-10-26-22/h3-10,13-14,25H,11-12,15-16H2,1-2H3.
What are the key properties of N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine?
N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine has a molecular weight of 457.37 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine is sourced from PubChem (CID 66525914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).