ethane;4-iodoaniline

C8H12IN — CID 91398425

IUPACethane;4-iodoaniline
SMILESCC.Nc1ccc(I)cc1
InChIInChI=1S/C6H6IN.C2H6/c7-5-1-3-6(8)4-2-5;1-2/h1-4H,8H2;1-2H3
InChIKeyMOHCJNJXIISYHZ-UHFFFAOYSA-N
MW249.09 g/mol
LogP2.90
Rot. Bonds

About ethane;4-iodoaniline

ethane;4-iodoaniline (PubChem CID 91398425) has the molecular formula C8H12IN and a molecular weight of 249.09 g/mol. Its IUPAC name is ethane;4-iodoaniline.

Molecular Properties

Compound Nameethane;4-iodoaniline
PubChem CID91398425
Molecular FormulaC8H12IN
Molecular Weight249.09 g/mol
Exact Mass249.00
IUPAC Nameethane;4-iodoaniline
SMILESCC.Nc1ccc(I)cc1
InChIInChI=1S/C6H6IN.C2H6/c7-5-1-3-6(8)4-2-5;1-2/h1-4H,8H2;1-2H3
InChIKeyMOHCJNJXIISYHZ-UHFFFAOYSA-N
XLogP2.90
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.09
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,4-diamine;ethane;methane
CID 159498580
benzene-1,4-diamine;methane
CID 158825195
benzene-1,4-diamine;nickel
CID 87271840
4-[(4-iodophenyl)methylsulfanyl]aniline
CID 65478638
4-N-ethyl-4-N-[(4-iodophenyl)methyl]benzene-1,4-diamine
CID 65476799
CID 90980155
CID 90980155
aniline;benzene;ethane;iodomethane
CID 161231070
azane;benzene-1,4-diamine;dihydrochloride
CID 70409738
4-N-[(4-iodophenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 65477008
4-[(4-iodophenyl)methylsulfinyl]aniline
CID 65478340
potassium;4-[1-(4-aminophenyl)cyclohexyl]aniline;1-iodo-4-[1-(4-iodophenyl)cyclohexyl]benzene;iodide
CID 161130690
1-(4-aminophenoxy)-3-(4-iodophenoxy)propan-2-ol
CID 62269697

Frequently Asked Questions

What is the IUPAC name of ethane;4-iodoaniline?
The IUPAC name of ethane;4-iodoaniline (CID 91398425) is ethane;4-iodoaniline.
What is the SMILES notation for ethane;4-iodoaniline?
The canonical SMILES for ethane;4-iodoaniline is CC.Nc1ccc(I)cc1.
What is the InChIKey of ethane;4-iodoaniline?
The InChIKey is MOHCJNJXIISYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6IN.C2H6/c7-5-1-3-6(8)4-2-5;1-2/h1-4H,8H2;1-2H3.
What are the key properties of ethane;4-iodoaniline?
ethane;4-iodoaniline has a molecular weight of 249.09 g/mol, XLogP of 2.90, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-iodoaniline is sourced from PubChem (CID 91398425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).