4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-iodoaniline

C15H12Cl2INO — CID 107635365

IUPAC4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-iodoaniline
SMILESClc1ccc(NCc2cc(Cl)cc3c2OCC3)c(I)c1
InChIInChI=1S/C15H12Cl2INO/c16-11-1-2-14(13(18)7-11)19-8-10-6-12(17)5-9-3-4-20-15(9)10/h1-2,5-7,19H,3-4,8H2
InChIKeyYQWGJVJBHADZBG-UHFFFAOYSA-N
MW420.08 g/mol
LogP5.14
Rot. Bonds3

About 4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-iodoaniline

4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-iodoaniline (PubChem CID 107635365) 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-7-yl)methyl]-2-iodoaniline.

Molecular Properties

Compound Name4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-iodoaniline
PubChem CID107635365
Molecular FormulaC15H12Cl2INO
Molecular Weight420.08 g/mol
Exact Mass418.93
IUPAC Name4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-iodoaniline
SMILESClc1ccc(NCc2cc(Cl)cc3c2OCC3)c(I)c1
InChIInChI=1S/C15H12Cl2INO/c16-11-1-2-14(13(18)7-11)19-8-10-6-12(17)5-9-3-4-20-15(9)10/h1-2,5-7,19H,3-4,8H2
InChIKeyYQWGJVJBHADZBG-UHFFFAOYSA-N
XLogP5.14
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 ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-iodoaniline 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

4-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-iodoaniline
CID 107631640
4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-iodoaniline
CID 107631667
4-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-difluoroaniline
CID 107611178
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-chloro-2-iodoaniline
CID 107631467
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,3-benzothiazol-6-amine
CID 107804804
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852664
3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol
CID 113381738
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 113381750
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(1,2-oxazol-3-yl)methanamine
CID 113381748
N-[(2-bromophenyl)methyl]-4-chloro-2-iodoaniline
CID 107631624
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-pyridazin-3-ylmethanamine
CID 106833982
2-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4,4-dimethylpentan-1-amine
CID 107155602

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-iodoaniline?
The IUPAC name of 4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-iodoaniline (CID 107635365) is 4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-iodoaniline.
What is the SMILES notation for 4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-iodoaniline?
The canonical SMILES for 4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-iodoaniline is Clc1ccc(NCc2cc(Cl)cc3c2OCC3)c(I)c1.
What is the InChIKey of 4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-iodoaniline?
The InChIKey is YQWGJVJBHADZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2INO/c16-11-1-2-14(13(18)7-11)19-8-10-6-12(17)5-9-3-4-20-15(9)10/h1-2,5-7,19H,3-4,8H2.
What are the key properties of 4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-iodoaniline?
4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-iodoaniline has a molecular weight of 420.08 g/mol, XLogP of 5.14, 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-7-yl)methyl]-2-iodoaniline is sourced from PubChem (CID 107635365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).