[4-(iodomethyl)phenyl]-[4-(2-methoxyethylamino)phenyl]methanone

C17H18INO2 — CID 67686661

IUPAC[4-(iodomethyl)phenyl]-[4-(2-methoxyethylamino)phenyl]methanone
SMILESCOCCNc1ccc(C(=O)c2ccc(CI)cc2)cc1
InChIInChI=1S/C17H18INO2/c1-21-11-10-19-16-8-6-15(7-9-16)17(20)14-4-2-13(12-18)3-5-14/h2-9,19H,10-12H2,1H3
InChIKeyADGOCNBMNGCAPU-UHFFFAOYSA-N
MW395.24 g/mol
LogP3.91
Rot. Bonds7

About [4-(iodomethyl)phenyl]-[4-(2-methoxyethylamino)phenyl]methanone

[4-(iodomethyl)phenyl]-[4-(2-methoxyethylamino)phenyl]methanone (PubChem CID 67686661) has the molecular formula C17H18INO2 and a molecular weight of 395.24 g/mol. Its IUPAC name is [4-(iodomethyl)phenyl]-[4-(2-methoxyethylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-(iodomethyl)phenyl]-[4-(2-methoxyethylamino)phenyl]methanone
PubChem CID67686661
Molecular FormulaC17H18INO2
Molecular Weight395.24 g/mol
Exact Mass395.04
IUPAC Name[4-(iodomethyl)phenyl]-[4-(2-methoxyethylamino)phenyl]methanone
SMILESCOCCNc1ccc(C(=O)c2ccc(CI)cc2)cc1
InChIInChI=1S/C17H18INO2/c1-21-11-10-19-16-8-6-15(7-9-16)17(20)14-4-2-13(12-18)3-5-14/h2-9,19H,10-12H2,1H3
InChIKeyADGOCNBMNGCAPU-UHFFFAOYSA-N
XLogP3.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 4-(2-methoxyethylamino)benzoate
CID 66962973
4-bromo-N-[4-(2-methoxyethylamino)phenyl]benzamide
CID 112980909
4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]benzamide
CID 104561439
1-methoxyethyl 4-(2-methoxyethylamino)benzoate
CID 66963212
N-[4-(2-methoxyethylamino)phenyl]-4-(trifluoromethyl)benzamide
CID 112980946
4-[(4-fluoroanilino)methyl]-N-(2-methoxyethyl)benzamide
CID 110170555
4-(4-methoxybutylamino)benzoic acid
CID 62232205
bis[4-(ethylamino)phenyl]methanone
CID 157337395
4-(chloromethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]aniline
CID 104567187
4-(chloromethyl)-N-[2-(2-methoxyethoxy)ethyl]aniline
CID 65025631
4-N-(2-methoxyethyl)benzene-1,4-diamine;sulfuric acid
CID 71375043
4-(ethylsulfanylmethyl)-N-(2-methoxyethyl)aniline
CID 83961195

Frequently Asked Questions

What is the IUPAC name of [4-(iodomethyl)phenyl]-[4-(2-methoxyethylamino)phenyl]methanone?
The IUPAC name of [4-(iodomethyl)phenyl]-[4-(2-methoxyethylamino)phenyl]methanone (CID 67686661) is [4-(iodomethyl)phenyl]-[4-(2-methoxyethylamino)phenyl]methanone.
What is the SMILES notation for [4-(iodomethyl)phenyl]-[4-(2-methoxyethylamino)phenyl]methanone?
The canonical SMILES for [4-(iodomethyl)phenyl]-[4-(2-methoxyethylamino)phenyl]methanone is COCCNc1ccc(C(=O)c2ccc(CI)cc2)cc1.
What is the InChIKey of [4-(iodomethyl)phenyl]-[4-(2-methoxyethylamino)phenyl]methanone?
The InChIKey is ADGOCNBMNGCAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18INO2/c1-21-11-10-19-16-8-6-15(7-9-16)17(20)14-4-2-13(12-18)3-5-14/h2-9,19H,10-12H2,1H3.
What are the key properties of [4-(iodomethyl)phenyl]-[4-(2-methoxyethylamino)phenyl]methanone?
[4-(iodomethyl)phenyl]-[4-(2-methoxyethylamino)phenyl]methanone has a molecular weight of 395.24 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(iodomethyl)phenyl]-[4-(2-methoxyethylamino)phenyl]methanone is sourced from PubChem (CID 67686661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).