2,3,4-triiodo-N-pentylaniline

C11H14I3N — CID 173038518

IUPAC2,3,4-triiodo-N-pentylaniline
SMILESCCCCCNc1ccc(I)c(I)c1I
InChIInChI=1S/C11H14I3N/c1-2-3-4-7-15-9-6-5-8(12)10(13)11(9)14/h5-6,15H,2-4,7H2,1H3
InChIKeyMGUCUKREOHFJFY-UHFFFAOYSA-N
MW540.95 g/mol
LogP5.10
Rot. Bonds5

About 2,3,4-triiodo-N-pentylaniline

2,3,4-triiodo-N-pentylaniline (PubChem CID 173038518) has the molecular formula C11H14I3N and a molecular weight of 540.95 g/mol. Its IUPAC name is 2,3,4-triiodo-N-pentylaniline.

Molecular Properties

Compound Name2,3,4-triiodo-N-pentylaniline
PubChem CID173038518
Molecular FormulaC11H14I3N
Molecular Weight540.95 g/mol
Exact Mass540.83
IUPAC Name2,3,4-triiodo-N-pentylaniline
SMILESCCCCCNc1ccc(I)c(I)c1I
InChIInChI=1S/C11H14I3N/c1-2-3-4-7-15-9-6-5-8(12)10(13)11(9)14/h5-6,15H,2-4,7H2,1H3
InChIKeyMGUCUKREOHFJFY-UHFFFAOYSA-N
XLogP5.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.95
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-decyl-2-iodoaniline
CID 107635321
1-N,2-N-di(nonyl)benzene-1,2-diamine
CID 141284626
2-chloro-4-iodo-N-octylaniline
CID 63445374
N-butyl-4-chloro-2-iodoaniline
CID 107632190
2-iodo-4-nitro-N-octylaniline
CID 115568882
1-N,4-N-dibutyl-2,3-dimethylbenzene-1,4-diamine
CID 19915579
2,4-difluoro-N-nonylaniline
CID 43129325
N-butyl-2-chloro-4-iodoaniline
CID 43733829
3-iodo-4-methyl-N-octylaniline
CID 43716130
2,4-dichloro-N-decylaniline
CID 63489638
2-(hexadecylamino)phenol
CID 154256819
4-fluoro-N-heptyl-2-methylaniline
CID 43129346

Frequently Asked Questions

What is the IUPAC name of 2,3,4-triiodo-N-pentylaniline?
The IUPAC name of 2,3,4-triiodo-N-pentylaniline (CID 173038518) is 2,3,4-triiodo-N-pentylaniline.
What is the SMILES notation for 2,3,4-triiodo-N-pentylaniline?
The canonical SMILES for 2,3,4-triiodo-N-pentylaniline is CCCCCNc1ccc(I)c(I)c1I.
What is the InChIKey of 2,3,4-triiodo-N-pentylaniline?
The InChIKey is MGUCUKREOHFJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14I3N/c1-2-3-4-7-15-9-6-5-8(12)10(13)11(9)14/h5-6,15H,2-4,7H2,1H3.
What are the key properties of 2,3,4-triiodo-N-pentylaniline?
2,3,4-triiodo-N-pentylaniline has a molecular weight of 540.95 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-triiodo-N-pentylaniline is sourced from PubChem (CID 173038518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).