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

C15H13ClINO — CID 107631667

IUPAC4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-iodoaniline
SMILESClc1ccc(NCc2ccc3c(c2)CCO3)c(I)c1
InChIInChI=1S/C15H13ClINO/c16-12-2-3-14(13(17)8-12)18-9-10-1-4-15-11(7-10)5-6-19-15/h1-4,7-8,18H,5-6,9H2
InChIKeyMJBAGPMRKBQIJM-UHFFFAOYSA-N
MW385.63 g/mol
LogP4.49
Rot. Bonds3

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

4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-iodoaniline (PubChem CID 107631667) has the molecular formula C15H13ClINO and a molecular weight of 385.63 g/mol. Its IUPAC name is 4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-iodoaniline.

Molecular Properties

Compound Name4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-iodoaniline
PubChem CID107631667
Molecular FormulaC15H13ClINO
Molecular Weight385.63 g/mol
Exact Mass384.97
IUPAC Name4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-iodoaniline
SMILESClc1ccc(NCc2ccc3c(c2)CCO3)c(I)c1
InChIInChI=1S/C15H13ClINO/c16-12-2-3-14(13(17)8-12)18-9-10-1-4-15-11(7-10)5-6-19-15/h1-4,7-8,18H,5-6,9H2
InChIKeyMJBAGPMRKBQIJM-UHFFFAOYSA-N
XLogP4.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.63
LogP ≤ 54.49
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

4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-nitroaniline
CID 43804323
4-chloro-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile
CID 43804307
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-iodo-2-methylaniline
CID 43804363
4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-iodoaniline
CID 107635365
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,5-difluoroaniline
CID 43804025
2,3-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)aniline
CID 43804211
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-chloro-2-iodoaniline
CID 107631467
3,5-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-fluoroaniline
CID 107572629
1-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-fluorobenzene-1,2-diamine
CID 115127091
3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2,6-dimethylphenol
CID 43804425
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-iodoaniline
CID 107632263
1-(4-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)methanesulfonamide
CID 110787136

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-iodoaniline?
The IUPAC name of 4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-iodoaniline (CID 107631667) is 4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-iodoaniline.
What is the SMILES notation for 4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-iodoaniline?
The canonical SMILES for 4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-iodoaniline is Clc1ccc(NCc2ccc3c(c2)CCO3)c(I)c1.
What is the InChIKey of 4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-iodoaniline?
The InChIKey is MJBAGPMRKBQIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClINO/c16-12-2-3-14(13(17)8-12)18-9-10-1-4-15-11(7-10)5-6-19-15/h1-4,7-8,18H,5-6,9H2.
What are the key properties of 4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-iodoaniline?
4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-iodoaniline has a molecular weight of 385.63 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-iodoaniline is sourced from PubChem (CID 107631667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).