4-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-iodoaniline

C15H13ClINO2 — CID 107631640

IUPAC4-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-iodoaniline
SMILESClc1ccc(NCc2cccc3c2OCCO3)c(I)c1
InChIInChI=1S/C15H13ClINO2/c16-11-4-5-13(12(17)8-11)18-9-10-2-1-3-14-15(10)20-7-6-19-14/h1-5,8,18H,6-7,9H2
InChIKeyINGFWTPSTHPPOH-UHFFFAOYSA-N
MW401.63 g/mol
LogP4.33
Rot. Bonds3

About 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-iodoaniline

4-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-iodoaniline (PubChem CID 107631640) has the molecular formula C15H13ClINO2 and a molecular weight of 401.63 g/mol. Its IUPAC name is 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-iodoaniline.

Molecular Properties

Compound Name4-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-iodoaniline
PubChem CID107631640
Molecular FormulaC15H13ClINO2
Molecular Weight401.63 g/mol
Exact Mass400.97
IUPAC Name4-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-iodoaniline
SMILESClc1ccc(NCc2cccc3c2OCCO3)c(I)c1
InChIInChI=1S/C15H13ClINO2/c16-11-4-5-13(12(17)8-11)18-9-10-2-1-3-14-15(10)20-7-6-19-14/h1-5,8,18H,6-7,9H2
InChIKeyINGFWTPSTHPPOH-UHFFFAOYSA-N
XLogP4.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.63
LogP ≤ 54.33
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-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,4-trifluoroaniline
CID 43583395
4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-iodoaniline
CID 107635365
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583856
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline
CID 43583497
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-chloro-2-iodoaniline
CID 107631467
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-fluoro-4-methylaniline
CID 43583784
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,5-difluoroaniline
CID 43583399
N-[(2-bromophenyl)methyl]-4-chloro-2-iodoaniline
CID 107631624
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583790
2,5-dibromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline
CID 43736621
2-[(4-chloro-2-iodoanilino)methyl]-6-methylphenol
CID 107631732
4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-iodoaniline
CID 107631667

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-iodoaniline?
The IUPAC name of 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-iodoaniline (CID 107631640) is 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-iodoaniline.
What is the SMILES notation for 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-iodoaniline?
The canonical SMILES for 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-iodoaniline is Clc1ccc(NCc2cccc3c2OCCO3)c(I)c1.
What is the InChIKey of 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-iodoaniline?
The InChIKey is INGFWTPSTHPPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClINO2/c16-11-4-5-13(12(17)8-11)18-9-10-2-1-3-14-15(10)20-7-6-19-14/h1-5,8,18H,6-7,9H2.
What are the key properties of 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-iodoaniline?
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-iodoaniline has a molecular weight of 401.63 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-iodoaniline is sourced from PubChem (CID 107631640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).