4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-iodoaniline

C15H12Cl2INO — CID 107635356

IUPAC4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-iodoaniline
SMILESClc1ccc(NCC2Cc3cc(Cl)ccc3O2)c(I)c1
InChIInChI=1S/C15H12Cl2INO/c16-10-2-4-15-9(5-10)6-12(20-15)8-19-14-3-1-11(17)7-13(14)18/h1-5,7,12,19H,6,8H2
InChIKeyZQOAQIWXCIOLFM-UHFFFAOYSA-N
MW420.08 g/mol
LogP5.01
Rot. Bonds3

About 4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-iodoaniline

4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-iodoaniline (PubChem CID 107635356) has the molecular formula C15H12Cl2INO and a molecular weight of 420.08 g/mol. Its IUPAC name is 4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-iodoaniline.

Molecular Properties

Compound Name4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-iodoaniline
PubChem CID107635356
Molecular FormulaC15H12Cl2INO
Molecular Weight420.08 g/mol
Exact Mass418.93
IUPAC Name4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-iodoaniline
SMILESClc1ccc(NCC2Cc3cc(Cl)ccc3O2)c(I)c1
InChIInChI=1S/C15H12Cl2INO/c16-10-2-4-15-9(5-10)6-12(20-15)8-19-14-3-1-11(17)7-13(14)18/h1-5,7,12,19H,6,8H2
InChIKeyZQOAQIWXCIOLFM-UHFFFAOYSA-N
XLogP5.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.08
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline
CID 66393539
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methoxy-2-methylaniline
CID 66391442
2-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-methylaniline
CID 82756944
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-fluoroaniline
CID 66392577
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,4-dimethylaniline
CID 66391403
2-iodo-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
CID 66361533
4-chloro-1-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzene-1,2-diamine
CID 62233370
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylaniline
CID 66391204
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-propan-2-ylaniline
CID 66392968
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[(4-chlorophenyl)methyl]methanamine
CID 66391607
[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 40566108
4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dichloroaniline
CID 107789032

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-iodoaniline?
The IUPAC name of 4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-iodoaniline (CID 107635356) is 4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-iodoaniline.
What is the SMILES notation for 4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-iodoaniline?
The canonical SMILES for 4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-iodoaniline is Clc1ccc(NCC2Cc3cc(Cl)ccc3O2)c(I)c1.
What is the InChIKey of 4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-iodoaniline?
The InChIKey is ZQOAQIWXCIOLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2INO/c16-10-2-4-15-9(5-10)6-12(20-15)8-19-14-3-1-11(17)7-13(14)18/h1-5,7,12,19H,6,8H2.
What are the key properties of 4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-iodoaniline?
4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-iodoaniline has a molecular weight of 420.08 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-iodoaniline is sourced from PubChem (CID 107635356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).