N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylaniline

C23H23BrClNO2 — CID 126124145

IUPACN-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylaniline
SMILESCCOc1cc(CNc2cccc(C)c2)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H23BrClNO2/c1-3-27-22-13-18(14-26-20-6-4-5-16(2)11-20)12-21(24)23(22)28-15-17-7-9-19(25)10-8-17/h4-13,26H,3,14-15H2,1-2H3
InChIKeyOKGBHRQMXOGLER-UHFFFAOYSA-N
MW460.80 g/mol
LogP7.00
Rot. Bonds8

About N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylaniline

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylaniline (PubChem CID 126124145) has the molecular formula C23H23BrClNO2 and a molecular weight of 460.80 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylaniline.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylaniline
PubChem CID126124145
Molecular FormulaC23H23BrClNO2
Molecular Weight460.80 g/mol
Exact Mass459.06
IUPAC NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylaniline
SMILESCCOc1cc(CNc2cccc(C)c2)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H23BrClNO2/c1-3-27-22-13-18(14-26-20-6-4-5-16(2)11-20)12-21(24)23(22)28-15-17-7-9-19(25)10-8-17/h4-13,26H,3,14-15H2,1-2H3
InChIKeyOKGBHRQMXOGLER-UHFFFAOYSA-N
XLogP7.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.80
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline
CID 126115921
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methylaniline
CID 43755589
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylaniline
CID 2192356
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 5093368
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline
CID 126128844
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline
CID 126118027
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718484
(2S)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 27235765
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-3-methylaniline
CID 126127015
N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215494
N-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 126121149
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17292876

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylaniline?
The IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylaniline (CID 126124145) is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylaniline.
What is the SMILES notation for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylaniline?
The canonical SMILES for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylaniline is CCOc1cc(CNc2cccc(C)c2)cc(Br)c1OCc1ccc(Cl)cc1.
What is the InChIKey of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylaniline?
The InChIKey is OKGBHRQMXOGLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClNO2/c1-3-27-22-13-18(14-26-20-6-4-5-16(2)11-20)12-21(24)23(22)28-15-17-7-9-19(25)10-8-17/h4-13,26H,3,14-15H2,1-2H3.
What are the key properties of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylaniline?
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylaniline has a molecular weight of 460.80 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylaniline is sourced from PubChem (CID 126124145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).