N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline

C22H21BrINO2 — CID 126122095

IUPACN-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
SMILESCCOc1cc(CNc2ccccc2)cc(I)c1OCc1ccc(Br)cc1
InChIInChI=1S/C22H21BrINO2/c1-2-26-21-13-17(14-25-19-6-4-3-5-7-19)12-20(24)22(21)27-15-16-8-10-18(23)11-9-16/h3-13,25H,2,14-15H2,1H3
InChIKeyKKPCJYHBMOHQOP-UHFFFAOYSA-N
MW538.22 g/mol
LogP6.64
Rot. Bonds8

About N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline

N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline (PubChem CID 126122095) has the molecular formula C22H21BrINO2 and a molecular weight of 538.22 g/mol. Its IUPAC name is N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline.

Molecular Properties

Compound NameN-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
PubChem CID126122095
Molecular FormulaC22H21BrINO2
Molecular Weight538.22 g/mol
Exact Mass536.98
IUPAC NameN-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
SMILESCCOc1cc(CNc2ccccc2)cc(I)c1OCc1ccc(Br)cc1
InChIInChI=1S/C22H21BrINO2/c1-2-26-21-13-17(14-25-19-6-4-3-5-7-19)12-20(24)22(21)27-15-16-8-10-18(23)11-9-16/h3-13,25H,2,14-15H2,1H3
InChIKeyKKPCJYHBMOHQOP-UHFFFAOYSA-N
XLogP6.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.22
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline 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-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126127038
N-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126119182
N-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methyl]-4-phenoxyaniline
CID 126128627
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126125775
N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126124383
N-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]aniline
CID 3501164
4-ethoxy-N-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline
CID 126128745
N-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-chloroaniline
CID 126373473
N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methyl]-4-methylaniline
CID 126120752
4-bromo-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
CID 126211950
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline
CID 126118027
N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-phenoxyaniline
CID 126122837

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline?
The IUPAC name of N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline (CID 126122095) is N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline.
What is the SMILES notation for N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline?
The canonical SMILES for N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline is CCOc1cc(CNc2ccccc2)cc(I)c1OCc1ccc(Br)cc1.
What is the InChIKey of N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline?
The InChIKey is KKPCJYHBMOHQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrINO2/c1-2-26-21-13-17(14-25-19-6-4-3-5-7-19)12-20(24)22(21)27-15-16-8-10-18(23)11-9-16/h3-13,25H,2,14-15H2,1H3.
What are the key properties of N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline?
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline has a molecular weight of 538.22 g/mol, XLogP of 6.64, 8 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-ethoxy-5-iodophenyl]methyl]aniline is sourced from PubChem (CID 126122095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).