2-chloro-4-iodo-N-octylaniline

C14H21ClIN — CID 63445374

IUPAC2-chloro-4-iodo-N-octylaniline
SMILESCCCCCCCCNc1ccc(I)cc1Cl
InChIInChI=1S/C14H21ClIN/c1-2-3-4-5-6-7-10-17-14-9-8-12(16)11-13(14)15/h8-9,11,17H,2-7,10H2,1H3
InChIKeyIKNMCGVDDLLONK-UHFFFAOYSA-N
MW365.69 g/mol
LogP5.72
Rot. Bonds8

About 2-chloro-4-iodo-N-octylaniline

2-chloro-4-iodo-N-octylaniline (PubChem CID 63445374) has the molecular formula C14H21ClIN and a molecular weight of 365.69 g/mol. Its IUPAC name is 2-chloro-4-iodo-N-octylaniline.

Molecular Properties

Compound Name2-chloro-4-iodo-N-octylaniline
PubChem CID63445374
Molecular FormulaC14H21ClIN
Molecular Weight365.69 g/mol
Exact Mass365.04
IUPAC Name2-chloro-4-iodo-N-octylaniline
SMILESCCCCCCCCNc1ccc(I)cc1Cl
InChIInChI=1S/C14H21ClIN/c1-2-3-4-5-6-7-10-17-14-9-8-12(16)11-13(14)15/h8-9,11,17H,2-7,10H2,1H3
InChIKeyIKNMCGVDDLLONK-UHFFFAOYSA-N
XLogP5.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.69
LogP ≤ 55.72
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'}

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Related Compounds

N-butyl-2-chloro-4-iodoaniline
CID 43733829
2,4-dichloro-N-decylaniline
CID 63489638
2-chloro-N-decyl-4-methylaniline
CID 63489010
4-(2-chloro-4-iodoanilino)butan-1-ol
CID 107606514
N-(2-butoxyethyl)-2-chloro-4-iodoaniline
CID 107606504
2-chloro-N-(3-ethoxypropyl)-4-iodoaniline
CID 107606523
4-chloro-N-decyl-2-iodoaniline
CID 107635321
4-chloro-2-fluoro-N-heptylaniline
CID 43716552
1-N-butyl-2-chlorobenzene-1,4-diamine
CID 20565180
2,5-dichloro-4-methyl-N-octylaniline
CID 113445759
2-bromo-4-chloro-N-decylaniline
CID 81271334
2-bromo-4-chloro-N-octylaniline
CID 81263323

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-iodo-N-octylaniline?
The IUPAC name of 2-chloro-4-iodo-N-octylaniline (CID 63445374) is 2-chloro-4-iodo-N-octylaniline.
What is the SMILES notation for 2-chloro-4-iodo-N-octylaniline?
The canonical SMILES for 2-chloro-4-iodo-N-octylaniline is CCCCCCCCNc1ccc(I)cc1Cl.
What is the InChIKey of 2-chloro-4-iodo-N-octylaniline?
The InChIKey is IKNMCGVDDLLONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClIN/c1-2-3-4-5-6-7-10-17-14-9-8-12(16)11-13(14)15/h8-9,11,17H,2-7,10H2,1H3.
What are the key properties of 2-chloro-4-iodo-N-octylaniline?
2-chloro-4-iodo-N-octylaniline has a molecular weight of 365.69 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-iodo-N-octylaniline is sourced from PubChem (CID 63445374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).