N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline

C22H21ClINO2 — CID 126125775

IUPACN-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
SMILESCCOc1cc(CNc2ccccc2)cc(I)c1OCc1ccccc1Cl
InChIInChI=1S/C22H21ClINO2/c1-2-26-21-13-16(14-25-18-9-4-3-5-10-18)12-20(24)22(21)27-15-17-8-6-7-11-19(17)23/h3-13,25H,2,14-15H2,1H3
InChIKeySMYFTQIDWVZPNH-UHFFFAOYSA-N
MW493.77 g/mol
LogP6.53
Rot. Bonds8

About N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline

N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline (PubChem CID 126125775) has the molecular formula C22H21ClINO2 and a molecular weight of 493.77 g/mol. Its IUPAC name is N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline.

Molecular Properties

Compound NameN-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
PubChem CID126125775
Molecular FormulaC22H21ClINO2
Molecular Weight493.77 g/mol
Exact Mass493.03
IUPAC NameN-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
SMILESCCOc1cc(CNc2ccccc2)cc(I)c1OCc1ccccc1Cl
InChIInChI=1S/C22H21ClINO2/c1-2-26-21-13-16(14-25-18-9-4-3-5-10-18)12-20(24)22(21)27-15-17-8-6-7-11-19(17)23/h3-13,25H,2,14-15H2,1H3
InChIKeySMYFTQIDWVZPNH-UHFFFAOYSA-N
XLogP6.53
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.77
LogP ≤ 56.53
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-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126373585
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethoxyaniline
CID 126121641
N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126127038
3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline
CID 126374039
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
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-3-methylaniline
CID 126127015
N-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]aniline
CID 3501164
N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-phenoxyaniline
CID 126122837
N-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methyl]-4-phenoxyaniline
CID 126128627
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-4-ethoxyaniline
CID 126124704
N-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126119182

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline?
The IUPAC name of N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline (CID 126125775) is N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline.
What is the SMILES notation for N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline?
The canonical SMILES for N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline is CCOc1cc(CNc2ccccc2)cc(I)c1OCc1ccccc1Cl.
What is the InChIKey of N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline?
The InChIKey is SMYFTQIDWVZPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClINO2/c1-2-26-21-13-16(14-25-18-9-4-3-5-10-18)12-20(24)22(21)27-15-17-8-6-7-11-19(17)23/h3-13,25H,2,14-15H2,1H3.
What are the key properties of N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline?
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline has a molecular weight of 493.77 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline is sourced from PubChem (CID 126125775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).