N-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-chloroaniline

C21H18BrClINO2 — CID 126373473

IUPACN-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-chloroaniline
SMILESCOc1cc(CNc2cccc(Cl)c2)cc(I)c1OCc1ccc(Br)cc1
InChIInChI=1S/C21H18BrClINO2/c1-26-20-10-15(12-25-18-4-2-3-17(23)11-18)9-19(24)21(20)27-13-14-5-7-16(22)8-6-14/h2-11,25H,12-13H2,1H3
InChIKeyOQODQNOSSFSWKP-UHFFFAOYSA-N
MW558.64 g/mol
LogP6.91
Rot. Bonds7

About N-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-chloroaniline

N-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-chloroaniline (PubChem CID 126373473) has the molecular formula C21H18BrClINO2 and a molecular weight of 558.64 g/mol. Its IUPAC name is N-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-chloroaniline.

Molecular Properties

Compound NameN-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-chloroaniline
PubChem CID126373473
Molecular FormulaC21H18BrClINO2
Molecular Weight558.64 g/mol
Exact Mass556.93
IUPAC NameN-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-chloroaniline
SMILESCOc1cc(CNc2cccc(Cl)c2)cc(I)c1OCc1ccc(Br)cc1
InChIInChI=1S/C21H18BrClINO2/c1-26-20-10-15(12-25-18-4-2-3-17(23)11-18)9-19(24)21(20)27-13-14-5-7-16(22)8-6-14/h2-11,25H,12-13H2,1H3
InChIKeyOQODQNOSSFSWKP-UHFFFAOYSA-N
XLogP6.91
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
CID 126374154
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloroaniline
CID 5135171
N-[[4-[(3-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methoxyaniline
CID 126119117
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126122095
N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-methylaniline
CID 126117400
4-bromo-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
CID 126211950
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 5093368
3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126373585
3-chloro-N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]aniline
CID 3974934
N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline
CID 126116734
3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline
CID 126374039
2-chloro-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126184423

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-chloroaniline?
The IUPAC name of N-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-chloroaniline (CID 126373473) is N-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-chloroaniline.
What is the SMILES notation for N-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-chloroaniline?
The canonical SMILES for N-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-chloroaniline is COc1cc(CNc2cccc(Cl)c2)cc(I)c1OCc1ccc(Br)cc1.
What is the InChIKey of N-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-chloroaniline?
The InChIKey is OQODQNOSSFSWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClINO2/c1-26-20-10-15(12-25-18-4-2-3-17(23)11-18)9-19(24)21(20)27-13-14-5-7-16(22)8-6-14/h2-11,25H,12-13H2,1H3.
What are the key properties of N-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-chloroaniline?
N-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-chloroaniline has a molecular weight of 558.64 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-chloroaniline is sourced from PubChem (CID 126373473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).