4-chloro-2-iodo-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline

C16H13ClINO — CID 107632422

IUPAC4-chloro-2-iodo-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline
SMILESCc1oc2ccccc2c1CNc1ccc(Cl)cc1I
InChIInChI=1S/C16H13ClINO/c1-10-13(12-4-2-3-5-16(12)20-10)9-19-15-7-6-11(17)8-14(15)18/h2-8,19H,9H2,1H3
InChIKeyJEKYLVZCBGSBDL-UHFFFAOYSA-N
MW397.64 g/mol
LogP5.61
Rot. Bonds3

About 4-chloro-2-iodo-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline

4-chloro-2-iodo-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline (PubChem CID 107632422) has the molecular formula C16H13ClINO and a molecular weight of 397.64 g/mol. Its IUPAC name is 4-chloro-2-iodo-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-iodo-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline
PubChem CID107632422
Molecular FormulaC16H13ClINO
Molecular Weight397.64 g/mol
Exact Mass396.97
IUPAC Name4-chloro-2-iodo-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline
SMILESCc1oc2ccccc2c1CNc1ccc(Cl)cc1I
InChIInChI=1S/C16H13ClINO/c1-10-13(12-4-2-3-5-16(12)20-10)9-19-15-7-6-11(17)8-14(15)18/h2-8,19H,9H2,1H3
InChIKeyJEKYLVZCBGSBDL-UHFFFAOYSA-N
XLogP5.61
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.64
LogP ≤ 55.61
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-[(2-chloro-1-benzofuran-3-yl)methyl]-4-fluoro-2-iodoaniline
CID 82759813
4-bromo-2,5-difluoro-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline
CID 107609925
5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline
CID 107591634
N-benzyl-4-chloro-2-iodoaniline
CID 71507320
5-chloro-4-[(2-methyl-1-benzofuran-3-yl)methylamino]-1H-pyridazin-6-one
CID 122143383
2-[(4-chloro-2-iodoanilino)methyl]-6-methylphenol
CID 107631732
4-chloro-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-iodoaniline
CID 107631477
4-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-2-iodoaniline
CID 107632429
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2,6-dimethylpyridin-3-amine
CID 82760047
N-[(2-bromophenyl)methyl]-4-chloro-2-iodoaniline
CID 107631624
methyl 5-[(4-chloro-2-iodoanilino)methyl]-2-methylfuran-3-carboxylate
CID 107631953
4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-iodoaniline
CID 107632198

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-iodo-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline?
The IUPAC name of 4-chloro-2-iodo-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline (CID 107632422) is 4-chloro-2-iodo-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-2-iodo-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline?
The canonical SMILES for 4-chloro-2-iodo-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline is Cc1oc2ccccc2c1CNc1ccc(Cl)cc1I.
What is the InChIKey of 4-chloro-2-iodo-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline?
The InChIKey is JEKYLVZCBGSBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClINO/c1-10-13(12-4-2-3-5-16(12)20-10)9-19-15-7-6-11(17)8-14(15)18/h2-8,19H,9H2,1H3.
What are the key properties of 4-chloro-2-iodo-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline?
4-chloro-2-iodo-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline has a molecular weight of 397.64 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-iodo-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline is sourced from PubChem (CID 107632422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).