N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine

C25H28BrNO3 — CID 66532263

IUPACN-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
SMILESCCOc1cc(CNCCc2ccccc2OC)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C25H28BrNO3/c1-3-29-24-15-21(17-27-14-13-20-11-7-8-12-23(20)28-2)22(26)16-25(24)30-18-19-9-5-4-6-10-19/h4-12,15-16,27H,3,13-14,17-18H2,1-2H3
InChIKeyCADDNZOXVBUWCL-UHFFFAOYSA-N
MW470.41 g/mol
LogP5.77
Rot. Bonds11

About N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine

N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine (PubChem CID 66532263) has the molecular formula C25H28BrNO3 and a molecular weight of 470.41 g/mol. Its IUPAC name is N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
PubChem CID66532263
Molecular FormulaC25H28BrNO3
Molecular Weight470.41 g/mol
Exact Mass469.13
IUPAC NameN-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
SMILESCCOc1cc(CNCCc2ccccc2OC)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C25H28BrNO3/c1-3-29-24-15-21(17-27-14-13-20-11-7-8-12-23(20)28-2)22(26)16-25(24)30-18-19-9-5-4-6-10-19/h4-12,15-16,27H,3,13-14,17-18H2,1-2H3
InChIKeyCADDNZOXVBUWCL-UHFFFAOYSA-N
XLogP5.77
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.41
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 66533485
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66533900
2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol
CID 66532238
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 66534294
N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine
CID 66534133
2-[2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethylamino]ethanol
CID 66538313
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66532264
N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66530888
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 66535724
N-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-2-phenylethanamine
CID 2982485
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207346
1-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-phenylhydrazine
CID 169386338

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine?
The IUPAC name of N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine (CID 66532263) is N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine.
What is the SMILES notation for N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine?
The canonical SMILES for N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine is CCOc1cc(CNCCc2ccccc2OC)c(Br)cc1OCc1ccccc1.
What is the InChIKey of N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine?
The InChIKey is CADDNZOXVBUWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrNO3/c1-3-29-24-15-21(17-27-14-13-20-11-7-8-12-23(20)28-2)22(26)16-25(24)30-18-19-9-5-4-6-10-19/h4-12,15-16,27H,3,13-14,17-18H2,1-2H3.
What are the key properties of N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine?
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine has a molecular weight of 470.41 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine is sourced from PubChem (CID 66532263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).