4-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline

C16H17ClINO2 — CID 126183519

IUPAC4-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline
SMILESCCOc1c(I)cc(CNc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C16H17ClINO2/c1-3-21-16-14(18)8-11(9-15(16)20-2)10-19-13-6-4-12(17)5-7-13/h4-9,19H,3,10H2,1-2H3
InChIKeyFMXLLINLWJZYKL-UHFFFAOYSA-N
MW417.67 g/mol
LogP4.96
Rot. Bonds6

About 4-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline

4-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline (PubChem CID 126183519) has the molecular formula C16H17ClINO2 and a molecular weight of 417.67 g/mol. Its IUPAC name is 4-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline
PubChem CID126183519
Molecular FormulaC16H17ClINO2
Molecular Weight417.67 g/mol
Exact Mass417.00
IUPAC Name4-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline
SMILESCCOc1c(I)cc(CNc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C16H17ClINO2/c1-3-21-16-14(18)8-11(9-15(16)20-2)10-19-13-6-4-12(17)5-7-13/h4-9,19H,3,10H2,1-2H3
InChIKeyFMXLLINLWJZYKL-UHFFFAOYSA-N
XLogP4.96
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.67
LogP ≤ 54.96
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

N-[(3,4-diethoxy-5-iodophenyl)methyl]-4-methoxyaniline
CID 126119618
2-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline
CID 126184824
4-ethoxy-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126116262
N-[[4-[(3-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methoxyaniline
CID 126119117
3,4-dichloro-N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methyl]aniline
CID 126205139
3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
CID 126374154
4-fluoro-N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline
CID 126208745
N-[(3-ethoxy-5-iodo-4-propoxyphenyl)methyl]-4-fluoroaniline
CID 126207922
3,4-dichloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
CID 126204732
N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline
CID 126116456
4-bromo-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
CID 126211950
N-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-chloroaniline
CID 126373473

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline?
The IUPAC name of 4-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline (CID 126183519) is 4-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline.
What is the SMILES notation for 4-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline?
The canonical SMILES for 4-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline is CCOc1c(I)cc(CNc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 4-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline?
The InChIKey is FMXLLINLWJZYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClINO2/c1-3-21-16-14(18)8-11(9-15(16)20-2)10-19-13-6-4-12(17)5-7-13/h4-9,19H,3,10H2,1-2H3.
What are the key properties of 4-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline?
4-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline has a molecular weight of 417.67 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 126183519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).