2-bromo-N,4-dihexylaniline

C18H30BrN — CID 135121476

IUPAC2-bromo-N,4-dihexylaniline
SMILESCCCCCCNc1ccc(CCCCCC)cc1Br
InChIInChI=1S/C18H30BrN/c1-3-5-7-9-11-16-12-13-18(17(19)15-16)20-14-10-8-6-4-2/h12-13,15,20H,3-11,14H2,1-2H3
InChIKeyRANJILGSZNWLBQ-UHFFFAOYSA-N
MW340.35 g/mol
LogP6.56
Rot. Bonds11

About 2-bromo-N,4-dihexylaniline

2-bromo-N,4-dihexylaniline (PubChem CID 135121476) has the molecular formula C18H30BrN and a molecular weight of 340.35 g/mol. Its IUPAC name is 2-bromo-N,4-dihexylaniline.

Molecular Properties

Compound Name2-bromo-N,4-dihexylaniline
PubChem CID135121476
Molecular FormulaC18H30BrN
Molecular Weight340.35 g/mol
Exact Mass339.16
IUPAC Name2-bromo-N,4-dihexylaniline
SMILESCCCCCCNc1ccc(CCCCCC)cc1Br
InChIInChI=1S/C18H30BrN/c1-3-5-7-9-11-16-12-13-18(17(19)15-16)20-14-10-8-6-4-2/h12-13,15,20H,3-11,14H2,1-2H3
InChIKeyRANJILGSZNWLBQ-UHFFFAOYSA-N
XLogP6.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.35
LogP ≤ 56.56
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,4-dihexylaniline?
The IUPAC name of 2-bromo-N,4-dihexylaniline (CID 135121476) is 2-bromo-N,4-dihexylaniline.
What is the SMILES notation for 2-bromo-N,4-dihexylaniline?
The canonical SMILES for 2-bromo-N,4-dihexylaniline is CCCCCCNc1ccc(CCCCCC)cc1Br.
What is the InChIKey of 2-bromo-N,4-dihexylaniline?
The InChIKey is RANJILGSZNWLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrN/c1-3-5-7-9-11-16-12-13-18(17(19)15-16)20-14-10-8-6-4-2/h12-13,15,20H,3-11,14H2,1-2H3.
What are the key properties of 2-bromo-N,4-dihexylaniline?
2-bromo-N,4-dihexylaniline has a molecular weight of 340.35 g/mol, XLogP of 6.56, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,4-dihexylaniline is sourced from PubChem (CID 135121476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).