3-hexoxy-4-iodoaniline

C12H18INO — CID 139793985

IUPAC3-hexoxy-4-iodoaniline
SMILESCCCCCCOc1cc(N)ccc1I
InChIInChI=1S/C12H18INO/c1-2-3-4-5-8-15-12-9-10(14)6-7-11(12)13/h6-7,9H,2-5,8,14H2,1H3
InChIKeyFADCXVMUFIYTRC-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.83
Rot. Bonds6

About 3-hexoxy-4-iodoaniline

3-hexoxy-4-iodoaniline (PubChem CID 139793985) has the molecular formula C12H18INO and a molecular weight of 319.19 g/mol. Its IUPAC name is 3-hexoxy-4-iodoaniline.

Molecular Properties

Compound Name3-hexoxy-4-iodoaniline
PubChem CID139793985
Molecular FormulaC12H18INO
Molecular Weight319.19 g/mol
Exact Mass319.04
IUPAC Name3-hexoxy-4-iodoaniline
SMILESCCCCCCOc1cc(N)ccc1I
InChIInChI=1S/C12H18INO/c1-2-3-4-5-8-15-12-9-10(14)6-7-11(12)13/h6-7,9H,2-5,8,14H2,1H3
InChIKeyFADCXVMUFIYTRC-UHFFFAOYSA-N
XLogP3.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.83
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
3-hexadecoxy-4-methylaniline
CID 57081496
4-bromo-3-heptoxyaniline
CID 103008551
4-dodecoxy-3-fluoroaniline
CID 63404209
3-chloro-4-nonoxyaniline
CID 43129005
1-heptoxy-2-iodobenzene
CID 63530624
4-amino-2-nonoxybenzoic acid
CID 106954713
4,5-dioctoxybenzene-1,2-diamine;dihydrochloride
CID 71614381
2-butoxy-1-iodo-4-methylbenzene
CID 174551219
3-chloro-4-pentoxyaniline;hydrochloride
CID 134110655
1,4-didecoxybenzene;1,4-didecoxy-2-iodobenzene
CID 161204847
1-decoxy-2,5-diiodo-4-methylbenzene
CID 70847415

Frequently Asked Questions

What is the IUPAC name of 3-hexoxy-4-iodoaniline?
The IUPAC name of 3-hexoxy-4-iodoaniline (CID 139793985) is 3-hexoxy-4-iodoaniline.
What is the SMILES notation for 3-hexoxy-4-iodoaniline?
The canonical SMILES for 3-hexoxy-4-iodoaniline is CCCCCCOc1cc(N)ccc1I.
What is the InChIKey of 3-hexoxy-4-iodoaniline?
The InChIKey is FADCXVMUFIYTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18INO/c1-2-3-4-5-8-15-12-9-10(14)6-7-11(12)13/h6-7,9H,2-5,8,14H2,1H3.
What are the key properties of 3-hexoxy-4-iodoaniline?
3-hexoxy-4-iodoaniline has a molecular weight of 319.19 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxy-4-iodoaniline is sourced from PubChem (CID 139793985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).