4-bromo-N-(cyclooctylmethyl)-3-iodoaniline

C15H21BrIN — CID 114259568

IUPAC4-bromo-N-(cyclooctylmethyl)-3-iodoaniline
SMILESBrc1ccc(NCC2CCCCCCC2)cc1I
InChIInChI=1S/C15H21BrIN/c16-14-9-8-13(10-15(14)17)18-11-12-6-4-2-1-3-5-7-12/h8-10,12,18H,1-7,11H2
InChIKeyFOCIYINDSLEUAC-UHFFFAOYSA-N
MW422.15 g/mol
LogP5.83
Rot. Bonds3

About 4-bromo-N-(cyclooctylmethyl)-3-iodoaniline

4-bromo-N-(cyclooctylmethyl)-3-iodoaniline (PubChem CID 114259568) has the molecular formula C15H21BrIN and a molecular weight of 422.15 g/mol. Its IUPAC name is 4-bromo-N-(cyclooctylmethyl)-3-iodoaniline.

Molecular Properties

Compound Name4-bromo-N-(cyclooctylmethyl)-3-iodoaniline
PubChem CID114259568
Molecular FormulaC15H21BrIN
Molecular Weight422.15 g/mol
Exact Mass420.99
IUPAC Name4-bromo-N-(cyclooctylmethyl)-3-iodoaniline
SMILESBrc1ccc(NCC2CCCCCCC2)cc1I
InChIInChI=1S/C15H21BrIN/c16-14-9-8-13(10-15(14)17)18-11-12-6-4-2-1-3-5-7-12/h8-10,12,18H,1-7,11H2
InChIKeyFOCIYINDSLEUAC-UHFFFAOYSA-N
XLogP5.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.15
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(cyclooctylmethyl)-3-iodoaniline?
The IUPAC name of 4-bromo-N-(cyclooctylmethyl)-3-iodoaniline (CID 114259568) is 4-bromo-N-(cyclooctylmethyl)-3-iodoaniline.
What is the SMILES notation for 4-bromo-N-(cyclooctylmethyl)-3-iodoaniline?
The canonical SMILES for 4-bromo-N-(cyclooctylmethyl)-3-iodoaniline is Brc1ccc(NCC2CCCCCCC2)cc1I.
What is the InChIKey of 4-bromo-N-(cyclooctylmethyl)-3-iodoaniline?
The InChIKey is FOCIYINDSLEUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrIN/c16-14-9-8-13(10-15(14)17)18-11-12-6-4-2-1-3-5-7-12/h8-10,12,18H,1-7,11H2.
What are the key properties of 4-bromo-N-(cyclooctylmethyl)-3-iodoaniline?
4-bromo-N-(cyclooctylmethyl)-3-iodoaniline has a molecular weight of 422.15 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(cyclooctylmethyl)-3-iodoaniline is sourced from PubChem (CID 114259568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).