4-bromo-N-hexyl-3-methylaniline

C13H20BrN — CID 28877172

IUPAC4-bromo-N-hexyl-3-methylaniline
SMILESCCCCCCNc1ccc(Br)c(C)c1
InChIInChI=1S/C13H20BrN/c1-3-4-5-6-9-15-12-7-8-13(14)11(2)10-12/h7-8,10,15H,3-6,9H2,1-2H3
InChIKeyKXWORVKEGPXOSW-UHFFFAOYSA-N
MW270.21 g/mol
LogP4.75
Rot. Bonds6

About 4-bromo-N-hexyl-3-methylaniline

4-bromo-N-hexyl-3-methylaniline (PubChem CID 28877172) has the molecular formula C13H20BrN and a molecular weight of 270.21 g/mol. Its IUPAC name is 4-bromo-N-hexyl-3-methylaniline.

Molecular Properties

Compound Name4-bromo-N-hexyl-3-methylaniline
PubChem CID28877172
Molecular FormulaC13H20BrN
Molecular Weight270.21 g/mol
Exact Mass269.08
IUPAC Name4-bromo-N-hexyl-3-methylaniline
SMILESCCCCCCNc1ccc(Br)c(C)c1
InChIInChI=1S/C13H20BrN/c1-3-4-5-6-9-15-12-7-8-13(14)11(2)10-12/h7-8,10,15H,3-6,9H2,1-2H3
InChIKeyKXWORVKEGPXOSW-UHFFFAOYSA-N
XLogP4.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 54.75
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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Related Compounds

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4-bromo-3-methyl-N-(4-methylpentyl)aniline
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3-iodo-4-methyl-N-octylaniline
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3-chloro-N-dodecyl-4-methylaniline
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4-bromo-N-ethyl-3-methylaniline;hydrochloride
CID 75530858
N-(4-bromo-3-methylphenyl)-N',N'-diethylethane-1,2-diamine
CID 28574811
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CID 28653503
4-bromo-N-(2-ethoxyethyl)-3-methylaniline
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-hexyl-3-methylaniline?
The IUPAC name of 4-bromo-N-hexyl-3-methylaniline (CID 28877172) is 4-bromo-N-hexyl-3-methylaniline.
What is the SMILES notation for 4-bromo-N-hexyl-3-methylaniline?
The canonical SMILES for 4-bromo-N-hexyl-3-methylaniline is CCCCCCNc1ccc(Br)c(C)c1.
What is the InChIKey of 4-bromo-N-hexyl-3-methylaniline?
The InChIKey is KXWORVKEGPXOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN/c1-3-4-5-6-9-15-12-7-8-13(14)11(2)10-12/h7-8,10,15H,3-6,9H2,1-2H3.
What are the key properties of 4-bromo-N-hexyl-3-methylaniline?
4-bromo-N-hexyl-3-methylaniline has a molecular weight of 270.21 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-hexyl-3-methylaniline is sourced from PubChem (CID 28877172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).