2-bromo-N-ethyl-4-hexylaniline

C14H22BrN — CID 135121426

IUPAC2-bromo-N-ethyl-4-hexylaniline
SMILESCCCCCCc1ccc(NCC)c(Br)c1
InChIInChI=1S/C14H22BrN/c1-3-5-6-7-8-12-9-10-14(16-4-2)13(15)11-12/h9-11,16H,3-8H2,1-2H3
InChIKeyZBDFTXCVJLFLKN-UHFFFAOYSA-N
MW284.24 g/mol
LogP5.00
Rot. Bonds7

About 2-bromo-N-ethyl-4-hexylaniline

2-bromo-N-ethyl-4-hexylaniline (PubChem CID 135121426) has the molecular formula C14H22BrN and a molecular weight of 284.24 g/mol. Its IUPAC name is 2-bromo-N-ethyl-4-hexylaniline.

Molecular Properties

Compound Name2-bromo-N-ethyl-4-hexylaniline
PubChem CID135121426
Molecular FormulaC14H22BrN
Molecular Weight284.24 g/mol
Exact Mass283.09
IUPAC Name2-bromo-N-ethyl-4-hexylaniline
SMILESCCCCCCc1ccc(NCC)c(Br)c1
InChIInChI=1S/C14H22BrN/c1-3-5-6-7-8-12-9-10-14(16-4-2)13(15)11-12/h9-11,16H,3-8H2,1-2H3
InChIKeyZBDFTXCVJLFLKN-UHFFFAOYSA-N
XLogP5.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.24
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-ethyl-4-hexylaniline?
The IUPAC name of 2-bromo-N-ethyl-4-hexylaniline (CID 135121426) is 2-bromo-N-ethyl-4-hexylaniline.
What is the SMILES notation for 2-bromo-N-ethyl-4-hexylaniline?
The canonical SMILES for 2-bromo-N-ethyl-4-hexylaniline is CCCCCCc1ccc(NCC)c(Br)c1.
What is the InChIKey of 2-bromo-N-ethyl-4-hexylaniline?
The InChIKey is ZBDFTXCVJLFLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN/c1-3-5-6-7-8-12-9-10-14(16-4-2)13(15)11-12/h9-11,16H,3-8H2,1-2H3.
What are the key properties of 2-bromo-N-ethyl-4-hexylaniline?
2-bromo-N-ethyl-4-hexylaniline has a molecular weight of 284.24 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-ethyl-4-hexylaniline is sourced from PubChem (CID 135121426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).