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

C16H17ClINO2 — CID 126184824

IUPAC2-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline
SMILESCCOc1c(I)cc(CNc2ccccc2Cl)cc1OC
InChIInChI=1S/C16H17ClINO2/c1-3-21-16-13(18)8-11(9-15(16)20-2)10-19-14-7-5-4-6-12(14)17/h4-9,19H,3,10H2,1-2H3
InChIKeyLAZCVHLZASVWSP-UHFFFAOYSA-N
MW417.67 g/mol
LogP4.96
Rot. Bonds6

About 2-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline

2-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline (PubChem CID 126184824) has the molecular formula C16H17ClINO2 and a molecular weight of 417.67 g/mol. Its IUPAC name is 2-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline
PubChem CID126184824
Molecular FormulaC16H17ClINO2
Molecular Weight417.67 g/mol
Exact Mass417.00
IUPAC Name2-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline
SMILESCCOc1c(I)cc(CNc2ccccc2Cl)cc1OC
InChIInChI=1S/C16H17ClINO2/c1-3-21-16-13(18)8-11(9-15(16)20-2)10-19-14-7-5-4-6-12(14)17/h4-9,19H,3,10H2,1-2H3
InChIKeyLAZCVHLZASVWSP-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

2-chloro-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126184423
4-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline
CID 126183519
N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2-ethylaniline
CID 126120875
N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126119758
N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2,3-dimethylaniline
CID 126124007
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126125775
3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-2-methylaniline
CID 126127342
N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-methylaniline
CID 126117400
N-[(3,4-diethoxy-5-iodophenyl)methyl]-4-methoxyaniline
CID 126119618
N-(2-chlorophenyl)-3,4-diethoxy-5-iodobenzamide
CID 3878206
2-[2-iodo-6-methoxy-4-[(2-methylanilino)methyl]phenoxy]-N-phenylacetamide
CID 126267141
3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126373585

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline?
The IUPAC name of 2-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline (CID 126184824) is 2-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline.
What is the SMILES notation for 2-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline?
The canonical SMILES for 2-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline is CCOc1c(I)cc(CNc2ccccc2Cl)cc1OC.
What is the InChIKey of 2-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline?
The InChIKey is LAZCVHLZASVWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClINO2/c1-3-21-16-13(18)8-11(9-15(16)20-2)10-19-14-7-5-4-6-12(14)17/h4-9,19H,3,10H2,1-2H3.
What are the key properties of 2-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline?
2-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 2-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 126184824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).