3-iodo-4-octan-2-yloxyaniline

C14H22INO — CID 66093590

IUPAC3-iodo-4-octan-2-yloxyaniline
SMILESCCCCCCC(C)Oc1ccc(N)cc1I
InChIInChI=1S/C14H22INO/c1-3-4-5-6-7-11(2)17-14-9-8-12(16)10-13(14)15/h8-11H,3-7,16H2,1-2H3
InChIKeyGEWZFGGNSGESKY-UHFFFAOYSA-N
MW347.24 g/mol
LogP4.61
Rot. Bonds7

About 3-iodo-4-octan-2-yloxyaniline

3-iodo-4-octan-2-yloxyaniline (PubChem CID 66093590) has the molecular formula C14H22INO and a molecular weight of 347.24 g/mol. Its IUPAC name is 3-iodo-4-octan-2-yloxyaniline.

Molecular Properties

Compound Name3-iodo-4-octan-2-yloxyaniline
PubChem CID66093590
Molecular FormulaC14H22INO
Molecular Weight347.24 g/mol
Exact Mass347.07
IUPAC Name3-iodo-4-octan-2-yloxyaniline
SMILESCCCCCCC(C)Oc1ccc(N)cc1I
InChIInChI=1S/C14H22INO/c1-3-4-5-6-7-11(2)17-14-9-8-12(16)10-13(14)15/h8-11H,3-7,16H2,1-2H3
InChIKeyGEWZFGGNSGESKY-UHFFFAOYSA-N
XLogP4.61
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-4-octoxyaniline
CID 66093383
4-nitro-3-[(2S)-octan-2-yl]oxyaniline
CID 140969762
2-[(2R)-heptan-2-yl]oxy-5-methylaniline
CID 40788230
4,5-dimethyl-2-octan-2-yloxyaniline
CID 114281328
3-heptan-2-yloxyaniline
CID 91558266
3-methyl-4-pentan-2-yloxyaniline
CID 102980374
3-iodo-4-(2-methylpentoxy)aniline
CID 103282911
2-methoxy-6-octan-2-yloxyaniline
CID 113392822
1-iodo-3-octan-2-yloxy-2-phenylbenzene
CID 68871208
3-hexoxy-4-iodoaniline
CID 139793985
4-methyl-3-pentan-2-yloxyaniline
CID 107890554
(1R)-1-(2-octan-2-yloxyphenyl)ethanamine
CID 78937923

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-octan-2-yloxyaniline?
The IUPAC name of 3-iodo-4-octan-2-yloxyaniline (CID 66093590) is 3-iodo-4-octan-2-yloxyaniline.
What is the SMILES notation for 3-iodo-4-octan-2-yloxyaniline?
The canonical SMILES for 3-iodo-4-octan-2-yloxyaniline is CCCCCCC(C)Oc1ccc(N)cc1I.
What is the InChIKey of 3-iodo-4-octan-2-yloxyaniline?
The InChIKey is GEWZFGGNSGESKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22INO/c1-3-4-5-6-7-11(2)17-14-9-8-12(16)10-13(14)15/h8-11H,3-7,16H2,1-2H3.
What are the key properties of 3-iodo-4-octan-2-yloxyaniline?
3-iodo-4-octan-2-yloxyaniline has a molecular weight of 347.24 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-octan-2-yloxyaniline is sourced from PubChem (CID 66093590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).