N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline

C18H18INO2 — CID 126119758

IUPACN-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
SMILESC#CCOc1c(I)cc(CNc2ccccc2C)cc1OC
InChIInChI=1S/C18H18INO2/c1-4-9-22-18-15(19)10-14(11-17(18)21-3)12-20-16-8-6-5-7-13(16)2/h1,5-8,10-11,20H,9,12H2,2-3H3
InChIKeyFZWCQVDLKNXWCF-UHFFFAOYSA-N
MW407.25 g/mol
LogP4.23
Rot. Bonds6

About N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline

N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline (PubChem CID 126119758) has the molecular formula C18H18INO2 and a molecular weight of 407.25 g/mol. Its IUPAC name is N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline.

Molecular Properties

Compound NameN-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
PubChem CID126119758
Molecular FormulaC18H18INO2
Molecular Weight407.25 g/mol
Exact Mass407.04
IUPAC NameN-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
SMILESC#CCOc1c(I)cc(CNc2ccccc2C)cc1OC
InChIInChI=1S/C18H18INO2/c1-4-9-22-18-15(19)10-14(11-17(18)21-3)12-20-16-8-6-5-7-13(16)2/h1,5-8,10-11,20H,9,12H2,2-3H3
InChIKeyFZWCQVDLKNXWCF-UHFFFAOYSA-N
XLogP4.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126121825
4-fluoro-N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline
CID 126208745
2-[2-iodo-6-methoxy-4-[(2-methylanilino)methyl]phenoxy]-N-phenylacetamide
CID 126267141
2-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline
CID 126184824
N-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]aniline
CID 3501164
5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126116588
2-chloro-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126184423
N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline
CID 126124848
1-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)-N-(2-methylphenyl)methanimine
CID 126217700
N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2,3-dimethylaniline
CID 126124007
N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline
CID 126122897
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline
CID 126127366

Frequently Asked Questions

What is the IUPAC name of N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline?
The IUPAC name of N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline (CID 126119758) is N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline.
What is the SMILES notation for N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline?
The canonical SMILES for N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline is C#CCOc1c(I)cc(CNc2ccccc2C)cc1OC.
What is the InChIKey of N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline?
The InChIKey is FZWCQVDLKNXWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18INO2/c1-4-9-22-18-15(19)10-14(11-17(18)21-3)12-20-16-8-6-5-7-13(16)2/h1,5-8,10-11,20H,9,12H2,2-3H3.
What are the key properties of N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline?
N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline has a molecular weight of 407.25 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline is sourced from PubChem (CID 126119758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).