N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2,3-dimethylaniline

C18H22INO2 — CID 126124007

IUPACN-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2,3-dimethylaniline
SMILESCCOc1cc(CNc2cccc(C)c2C)cc(I)c1OC
InChIInChI=1S/C18H22INO2/c1-5-22-17-10-14(9-15(19)18(17)21-4)11-20-16-8-6-7-12(2)13(16)3/h6-10,20H,5,11H2,1-4H3
InChIKeyONVPUOPTCOOQCZ-UHFFFAOYSA-N
MW411.28 g/mol
LogP4.93
Rot. Bonds6

About N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2,3-dimethylaniline

N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2,3-dimethylaniline (PubChem CID 126124007) has the molecular formula C18H22INO2 and a molecular weight of 411.28 g/mol. Its IUPAC name is N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2,3-dimethylaniline.

Molecular Properties

Compound NameN-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2,3-dimethylaniline
PubChem CID126124007
Molecular FormulaC18H22INO2
Molecular Weight411.28 g/mol
Exact Mass411.07
IUPAC NameN-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2,3-dimethylaniline
SMILESCCOc1cc(CNc2cccc(C)c2C)cc(I)c1OC
InChIInChI=1S/C18H22INO2/c1-5-22-17-10-14(9-15(19)18(17)21-4)11-20-16-8-6-7-12(2)13(16)3/h6-10,20H,5,11H2,1-4H3
InChIKeyONVPUOPTCOOQCZ-UHFFFAOYSA-N
XLogP4.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 54.93
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-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2-ethylaniline
CID 126120875
3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-2-methylaniline
CID 126127342
N-[(3-bromo-4-ethoxyphenyl)methyl]-2,3-dimethylaniline
CID 126127933
2-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline
CID 126184824
N-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
CID 126125349
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dimethylaniline
CID 126123665
[2-bromo-4-[(2,3-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126137762
N-[(3,4-diethoxy-5-iodophenyl)methyl]-4-methoxyaniline
CID 126119618
N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126119758
N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline
CID 126118437
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylaniline
CID 900370
2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylamino]butan-1-ol
CID 11841955

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2,3-dimethylaniline?
The IUPAC name of N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2,3-dimethylaniline (CID 126124007) is N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2,3-dimethylaniline.
What is the SMILES notation for N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2,3-dimethylaniline?
The canonical SMILES for N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2,3-dimethylaniline is CCOc1cc(CNc2cccc(C)c2C)cc(I)c1OC.
What is the InChIKey of N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2,3-dimethylaniline?
The InChIKey is ONVPUOPTCOOQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22INO2/c1-5-22-17-10-14(9-15(19)18(17)21-4)11-20-16-8-6-7-12(2)13(16)3/h6-10,20H,5,11H2,1-4H3.
What are the key properties of N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2,3-dimethylaniline?
N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2,3-dimethylaniline has a molecular weight of 411.28 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2,3-dimethylaniline is sourced from PubChem (CID 126124007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).