N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-4-methylaniline

C16H18INO2 — CID 43716144

IUPACN-[(2,4-dimethoxyphenyl)methyl]-3-iodo-4-methylaniline
SMILESCOc1ccc(CNc2ccc(C)c(I)c2)c(OC)c1
InChIInChI=1S/C16H18INO2/c1-11-4-6-13(8-15(11)17)18-10-12-5-7-14(19-2)9-16(12)20-3/h4-9,18H,10H2,1-3H3
InChIKeyXERRALAUASYHLD-UHFFFAOYSA-N
MW383.23 g/mol
LogP4.23
Rot. Bonds5

About N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-4-methylaniline

N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-4-methylaniline (PubChem CID 43716144) has the molecular formula C16H18INO2 and a molecular weight of 383.23 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-4-methylaniline.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-3-iodo-4-methylaniline
PubChem CID43716144
Molecular FormulaC16H18INO2
Molecular Weight383.23 g/mol
Exact Mass383.04
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-3-iodo-4-methylaniline
SMILESCOc1ccc(CNc2ccc(C)c(I)c2)c(OC)c1
InChIInChI=1S/C16H18INO2/c1-11-4-6-13(8-15(11)17)18-10-12-5-7-14(19-2)9-16(12)20-3/h4-9,18H,10H2,1-3H3
InChIKeyXERRALAUASYHLD-UHFFFAOYSA-N
XLogP4.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 54.23
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-[(2,4-dimethoxyphenyl)methyl]-3,4-dimethylaniline
CID 775457
N-[(2,4-dimethoxyphenyl)methyl]-4-methoxyaniline
CID 11587152
N-[(2,4-dimethoxyphenyl)methyl]-3,4-dimethoxyaniline
CID 39427091
N-[(2,5-dimethoxyphenyl)methyl]-3,4-dimethylaniline
CID 791602
N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethylaniline
CID 775191
3-N-[(2,4-dimethoxyphenyl)methyl]benzene-1,3-diamine
CID 63363029
N-[(2,4-dimethoxyphenyl)methyl]-1H-indol-5-amine
CID 28662205
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
1-N-[(2,4-dimethoxyphenyl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine
CID 39456816
N-[(4-methoxyphenyl)methyl]-3,4-dimethylaniline
CID 775241
N-[(2,4-dimethoxyphenyl)methyl]-4,5-diiodopyridin-2-amine
CID 167328439
N-[(2,4-dimethoxyphenyl)methyl]dibenzofuran-3-amine
CID 2981208

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-4-methylaniline?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-4-methylaniline (CID 43716144) is N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-4-methylaniline.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-4-methylaniline?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-4-methylaniline is COc1ccc(CNc2ccc(C)c(I)c2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-4-methylaniline?
The InChIKey is XERRALAUASYHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18INO2/c1-11-4-6-13(8-15(11)17)18-10-12-5-7-14(19-2)9-16(12)20-3/h4-9,18H,10H2,1-3H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-4-methylaniline?
N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-4-methylaniline has a molecular weight of 383.23 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-4-methylaniline is sourced from PubChem (CID 43716144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).