N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-iodoaniline

C16H18INO2S — CID 64989532

IUPACN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-iodoaniline
SMILESCOc1cc(CNc2ccccc2I)c(SC)cc1OC
InChIInChI=1S/C16H18INO2S/c1-19-14-8-11(16(21-3)9-15(14)20-2)10-18-13-7-5-4-6-12(13)17/h4-9,18H,10H2,1-3H3
InChIKeyXREHPTOPOQPJLS-UHFFFAOYSA-N
MW415.30 g/mol
LogP4.64
Rot. Bonds6

About N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-iodoaniline

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-iodoaniline (PubChem CID 64989532) has the molecular formula C16H18INO2S and a molecular weight of 415.30 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-iodoaniline.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-iodoaniline
PubChem CID64989532
Molecular FormulaC16H18INO2S
Molecular Weight415.30 g/mol
Exact Mass415.01
IUPAC NameN-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-iodoaniline
SMILESCOc1cc(CNc2ccccc2I)c(SC)cc1OC
InChIInChI=1S/C16H18INO2S/c1-19-14-8-11(16(21-3)9-15(14)20-2)10-18-13-7-5-4-6-12(13)17/h4-9,18H,10H2,1-3H3
InChIKeyXREHPTOPOQPJLS-UHFFFAOYSA-N
XLogP4.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-fluoro-2-iodoaniline
CID 79759188
4-[(2-iodoanilino)methyl]-2-methoxyphenol
CID 28978282
N-[(2-ethoxyphenyl)methyl]-2-iodoaniline
CID 28878592
[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]phenyl]methanol
CID 43229655
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-methylpentan-2-amine
CID 115646562
2-iodo-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 28878595
2-(methoxymethyl)-N-[(2,4,5-trimethoxyphenyl)methyl]aniline
CID 78885346
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-pyridin-4-ylmethanamine
CID 64988977
2-(methoxymethyl)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]aniline
CID 75385082
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]benzonitrile
CID 43425459
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]cyclobutanamine
CID 64988551
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pentan-1-amine
CID 64989480

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-iodoaniline?
The IUPAC name of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-iodoaniline (CID 64989532) is N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-iodoaniline.
What is the SMILES notation for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-iodoaniline?
The canonical SMILES for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-iodoaniline is COc1cc(CNc2ccccc2I)c(SC)cc1OC.
What is the InChIKey of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-iodoaniline?
The InChIKey is XREHPTOPOQPJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18INO2S/c1-19-14-8-11(16(21-3)9-15(14)20-2)10-18-13-7-5-4-6-12(13)17/h4-9,18H,10H2,1-3H3.
What are the key properties of N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-iodoaniline?
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-iodoaniline has a molecular weight of 415.30 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-2-iodoaniline is sourced from PubChem (CID 64989532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).