3-iodo-4-methyl-N-octylaniline

C15H24IN — CID 43716130

IUPAC3-iodo-4-methyl-N-octylaniline
SMILESCCCCCCCCNc1ccc(C)c(I)c1
InChIInChI=1S/C15H24IN/c1-3-4-5-6-7-8-11-17-14-10-9-13(2)15(16)12-14/h9-10,12,17H,3-8,11H2,1-2H3
InChIKeyANOZYGAJOFEHKK-UHFFFAOYSA-N
MW345.27 g/mol
LogP5.37
Rot. Bonds8

About 3-iodo-4-methyl-N-octylaniline

3-iodo-4-methyl-N-octylaniline (PubChem CID 43716130) has the molecular formula C15H24IN and a molecular weight of 345.27 g/mol. Its IUPAC name is 3-iodo-4-methyl-N-octylaniline.

Molecular Properties

Compound Name3-iodo-4-methyl-N-octylaniline
PubChem CID43716130
Molecular FormulaC15H24IN
Molecular Weight345.27 g/mol
Exact Mass345.10
IUPAC Name3-iodo-4-methyl-N-octylaniline
SMILESCCCCCCCCNc1ccc(C)c(I)c1
InChIInChI=1S/C15H24IN/c1-3-4-5-6-7-8-11-17-14-10-9-13(2)15(16)12-14/h9-10,12,17H,3-8,11H2,1-2H3
InChIKeyANOZYGAJOFEHKK-UHFFFAOYSA-N
XLogP5.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.27
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-iodo-4-methyl-N-octylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-heptyl-3,4-dimethylaniline
CID 43129292
N-decyl-3-fluoro-4-methylaniline
CID 63488478
3-chloro-N-dodecyl-4-methylaniline
CID 63487569
4-bromo-N-hexyl-3-methylaniline
CID 28877172
4-methyl-N-octylaniline
CID 11816856
1-N,3-N-dipentylbenzene-1,3-diamine
CID 19708209
2-methyl-5-(pentylamino)benzenesulfonamide
CID 28653503
N-[5-(hexylamino)-2-methylphenyl]acetamide
CID 43735857
3-bromo-N-dodecyl-4-fluoroaniline
CID 104777613
N-hexadecylnaphthalen-2-amine
CID 12796089
3-N,10-N-didodecylpicene-3,10-diamine
CID 58426475
3-methyl-4-nitro-N-octylaniline
CID 55191806

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methyl-N-octylaniline?
The IUPAC name of 3-iodo-4-methyl-N-octylaniline (CID 43716130) is 3-iodo-4-methyl-N-octylaniline.
What is the SMILES notation for 3-iodo-4-methyl-N-octylaniline?
The canonical SMILES for 3-iodo-4-methyl-N-octylaniline is CCCCCCCCNc1ccc(C)c(I)c1.
What is the InChIKey of 3-iodo-4-methyl-N-octylaniline?
The InChIKey is ANOZYGAJOFEHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24IN/c1-3-4-5-6-7-8-11-17-14-10-9-13(2)15(16)12-14/h9-10,12,17H,3-8,11H2,1-2H3.
What are the key properties of 3-iodo-4-methyl-N-octylaniline?
3-iodo-4-methyl-N-octylaniline has a molecular weight of 345.27 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methyl-N-octylaniline is sourced from PubChem (CID 43716130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).