3-iodo-4-(2-methylpentoxy)aniline

C12H18INO — CID 103282911

IUPAC3-iodo-4-(2-methylpentoxy)aniline
SMILESCCCC(C)COc1ccc(N)cc1I
InChIInChI=1S/C12H18INO/c1-3-4-9(2)8-15-12-6-5-10(14)7-11(12)13/h5-7,9H,3-4,8,14H2,1-2H3
InChIKeyXAMYXBDXKRODSK-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.69
Rot. Bonds5

About 3-iodo-4-(2-methylpentoxy)aniline

3-iodo-4-(2-methylpentoxy)aniline (PubChem CID 103282911) has the molecular formula C12H18INO and a molecular weight of 319.19 g/mol. Its IUPAC name is 3-iodo-4-(2-methylpentoxy)aniline.

Molecular Properties

Compound Name3-iodo-4-(2-methylpentoxy)aniline
PubChem CID103282911
Molecular FormulaC12H18INO
Molecular Weight319.19 g/mol
Exact Mass319.04
IUPAC Name3-iodo-4-(2-methylpentoxy)aniline
SMILESCCCC(C)COc1ccc(N)cc1I
InChIInChI=1S/C12H18INO/c1-3-4-9(2)8-15-12-6-5-10(14)7-11(12)13/h5-7,9H,3-4,8,14H2,1-2H3
InChIKeyXAMYXBDXKRODSK-UHFFFAOYSA-N
XLogP3.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(2-methylpentoxy)benzamide
CID 103284499
3-iodo-4-octoxyaniline
CID 66093383
4-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine
CID 20551654
5-methoxy-2-(2-methylpentoxy)aniline
CID 62266736
2-(2-methylpentoxy)aniline
CID 45075234
4-[6-(2,4-diaminophenoxy)-5-methylhexoxy]benzene-1,3-diamine
CID 20551659
4-amino-N-ethyl-2-(2-methylpentoxy)benzamide
CID 103282874
3-iodo-4-octan-2-yloxyaniline
CID 66093590
2-(2-methylpentoxy)-5-(trifluoromethyl)aniline
CID 45075240
4,5-dimethoxy-2-(2-methylpentoxy)aniline
CID 103282951
2-[5-bromo-2-(2-methylpentoxy)phenyl]ethanamine
CID 62264353
1-[3-methyl-4-(2-methylpentoxy)phenyl]ethanamine
CID 113386781

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-(2-methylpentoxy)aniline?
The IUPAC name of 3-iodo-4-(2-methylpentoxy)aniline (CID 103282911) is 3-iodo-4-(2-methylpentoxy)aniline.
What is the SMILES notation for 3-iodo-4-(2-methylpentoxy)aniline?
The canonical SMILES for 3-iodo-4-(2-methylpentoxy)aniline is CCCC(C)COc1ccc(N)cc1I.
What is the InChIKey of 3-iodo-4-(2-methylpentoxy)aniline?
The InChIKey is XAMYXBDXKRODSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18INO/c1-3-4-9(2)8-15-12-6-5-10(14)7-11(12)13/h5-7,9H,3-4,8,14H2,1-2H3.
What are the key properties of 3-iodo-4-(2-methylpentoxy)aniline?
3-iodo-4-(2-methylpentoxy)aniline has a molecular weight of 319.19 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-(2-methylpentoxy)aniline is sourced from PubChem (CID 103282911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).