8-[(4-iodophenoxy)methyl]-4H-1,3-benzodioxin-6-amine

C15H14INO3 — CID 43327285

IUPAC8-[(4-iodophenoxy)methyl]-4H-1,3-benzodioxin-6-amine
SMILESNc1cc2c(c(COc3ccc(I)cc3)c1)OCOC2
InChIInChI=1S/C15H14INO3/c16-12-1-3-14(4-2-12)19-8-11-6-13(17)5-10-7-18-9-20-15(10)11/h1-6H,7-9,17H2
InChIKeyCULVNRGUTDAVNP-UHFFFAOYSA-N
MW383.19 g/mol
LogP3.32
Rot. Bonds3

About 8-[(4-iodophenoxy)methyl]-4H-1,3-benzodioxin-6-amine

8-[(4-iodophenoxy)methyl]-4H-1,3-benzodioxin-6-amine (PubChem CID 43327285) has the molecular formula C15H14INO3 and a molecular weight of 383.19 g/mol. Its IUPAC name is 8-[(4-iodophenoxy)methyl]-4H-1,3-benzodioxin-6-amine.

Molecular Properties

Compound Name8-[(4-iodophenoxy)methyl]-4H-1,3-benzodioxin-6-amine
PubChem CID43327285
Molecular FormulaC15H14INO3
Molecular Weight383.19 g/mol
Exact Mass383.00
IUPAC Name8-[(4-iodophenoxy)methyl]-4H-1,3-benzodioxin-6-amine
SMILESNc1cc2c(c(COc3ccc(I)cc3)c1)OCOC2
InChIInChI=1S/C15H14INO3/c16-12-1-3-14(4-2-12)19-8-11-6-13(17)5-10-7-18-9-20-15(10)11/h1-6H,7-9,17H2
InChIKeyCULVNRGUTDAVNP-UHFFFAOYSA-N
XLogP3.32
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[(2,6-dichlorophenoxy)methyl]-4H-1,3-benzodioxin-6-amine
CID 60801080
8-(phenylmethoxymethyl)-4H-1,3-benzodioxin-6-amine
CID 43148396
8-[(2-chlorophenyl)methoxymethyl]-4H-1,3-benzodioxin-6-amine
CID 29062536
8-[(3,5-dimethylcyclohexyl)oxymethyl]-4H-1,3-benzodioxin-6-amine
CID 64728367
8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 7894305
8-[[methoxy(methyl)amino]methyl]-4H-1,3-benzodioxin-6-amine
CID 43627572
4-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-methylamino]phenol
CID 107733770
1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyridin-4-one
CID 62880650
8-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-6-nitro-4H-1,3-benzodioxine
CID 7706279
8-[[methyl(pentan-3-yl)amino]methyl]-4H-1,3-benzodioxin-6-amine
CID 43570602
8-[[methyl(oxolan-3-yl)amino]methyl]-4H-1,3-benzodioxin-6-amine
CID 82732530
2-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-propylamino]ethanol
CID 61425174

Frequently Asked Questions

What is the IUPAC name of 8-[(4-iodophenoxy)methyl]-4H-1,3-benzodioxin-6-amine?
The IUPAC name of 8-[(4-iodophenoxy)methyl]-4H-1,3-benzodioxin-6-amine (CID 43327285) is 8-[(4-iodophenoxy)methyl]-4H-1,3-benzodioxin-6-amine.
What is the SMILES notation for 8-[(4-iodophenoxy)methyl]-4H-1,3-benzodioxin-6-amine?
The canonical SMILES for 8-[(4-iodophenoxy)methyl]-4H-1,3-benzodioxin-6-amine is Nc1cc2c(c(COc3ccc(I)cc3)c1)OCOC2.
What is the InChIKey of 8-[(4-iodophenoxy)methyl]-4H-1,3-benzodioxin-6-amine?
The InChIKey is CULVNRGUTDAVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14INO3/c16-12-1-3-14(4-2-12)19-8-11-6-13(17)5-10-7-18-9-20-15(10)11/h1-6H,7-9,17H2.
What are the key properties of 8-[(4-iodophenoxy)methyl]-4H-1,3-benzodioxin-6-amine?
8-[(4-iodophenoxy)methyl]-4H-1,3-benzodioxin-6-amine has a molecular weight of 383.19 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-iodophenoxy)methyl]-4H-1,3-benzodioxin-6-amine is sourced from PubChem (CID 43327285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).