4-iodo-1-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]benzene-1,2-diamine

C22H21IN2O3 — CID 137405211

IUPAC4-iodo-1-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]benzene-1,2-diamine
SMILESCOc1ccc(C2COc3cc(CNc4ccc(I)cc4N)ccc3O2)cc1
InChIInChI=1S/C22H21IN2O3/c1-26-17-6-3-15(4-7-17)22-13-27-21-10-14(2-9-20(21)28-22)12-25-19-8-5-16(23)11-18(19)24/h2-11,22,25H,12-13,24H2,1H3
InChIKeyPWYLIRMWHVDIGO-UHFFFAOYSA-N
MW488.33 g/mol
LogP5.01
Rot. Bonds5

About 4-iodo-1-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]benzene-1,2-diamine

4-iodo-1-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]benzene-1,2-diamine (PubChem CID 137405211) has the molecular formula C22H21IN2O3 and a molecular weight of 488.33 g/mol. Its IUPAC name is 4-iodo-1-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-iodo-1-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]benzene-1,2-diamine
PubChem CID137405211
Molecular FormulaC22H21IN2O3
Molecular Weight488.33 g/mol
Exact Mass488.06
IUPAC Name4-iodo-1-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]benzene-1,2-diamine
SMILESCOc1ccc(C2COc3cc(CNc4ccc(I)cc4N)ccc3O2)cc1
InChIInChI=1S/C22H21IN2O3/c1-26-17-6-3-15(4-7-17)22-13-27-21-10-14(2-9-20(21)28-22)12-25-19-8-5-16(23)11-18(19)24/h2-11,22,25H,12-13,24H2,1H3
InChIKeyPWYLIRMWHVDIGO-UHFFFAOYSA-N
XLogP5.01
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.33
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]benzene-1,2-diamine?
The IUPAC name of 4-iodo-1-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]benzene-1,2-diamine (CID 137405211) is 4-iodo-1-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-iodo-1-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]benzene-1,2-diamine?
The canonical SMILES for 4-iodo-1-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]benzene-1,2-diamine is COc1ccc(C2COc3cc(CNc4ccc(I)cc4N)ccc3O2)cc1.
What is the InChIKey of 4-iodo-1-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]benzene-1,2-diamine?
The InChIKey is PWYLIRMWHVDIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21IN2O3/c1-26-17-6-3-15(4-7-17)22-13-27-21-10-14(2-9-20(21)28-22)12-25-19-8-5-16(23)11-18(19)24/h2-11,22,25H,12-13,24H2,1H3.
What are the key properties of 4-iodo-1-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]benzene-1,2-diamine?
4-iodo-1-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]benzene-1,2-diamine has a molecular weight of 488.33 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]benzene-1,2-diamine is sourced from PubChem (CID 137405211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).