4-bromo-N-[2-(3-methylbut-3-enoxy)ethyl]aniline

C13H18BrNO — CID 114470913

IUPAC4-bromo-N-[2-(3-methylbut-3-enoxy)ethyl]aniline
SMILESC=C(C)CCOCCNc1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO/c1-11(2)7-9-16-10-8-15-13-5-3-12(14)4-6-13/h3-6,15H,1,7-10H2,2H3
InChIKeyUDAGCWAWAWCWPL-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.84
Rot. Bonds7

About 4-bromo-N-[2-(3-methylbut-3-enoxy)ethyl]aniline

4-bromo-N-[2-(3-methylbut-3-enoxy)ethyl]aniline (PubChem CID 114470913) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 4-bromo-N-[2-(3-methylbut-3-enoxy)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[2-(3-methylbut-3-enoxy)ethyl]aniline
PubChem CID114470913
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name4-bromo-N-[2-(3-methylbut-3-enoxy)ethyl]aniline
SMILESC=C(C)CCOCCNc1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO/c1-11(2)7-9-16-10-8-15-13-5-3-12(14)4-6-13/h3-6,15H,1,7-10H2,2H3
InChIKeyUDAGCWAWAWCWPL-UHFFFAOYSA-N
XLogP3.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(3-methylbut-3-enoxy)ethyl]aniline?
The IUPAC name of 4-bromo-N-[2-(3-methylbut-3-enoxy)ethyl]aniline (CID 114470913) is 4-bromo-N-[2-(3-methylbut-3-enoxy)ethyl]aniline.
What is the SMILES notation for 4-bromo-N-[2-(3-methylbut-3-enoxy)ethyl]aniline?
The canonical SMILES for 4-bromo-N-[2-(3-methylbut-3-enoxy)ethyl]aniline is C=C(C)CCOCCNc1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-(3-methylbut-3-enoxy)ethyl]aniline?
The InChIKey is UDAGCWAWAWCWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-11(2)7-9-16-10-8-15-13-5-3-12(14)4-6-13/h3-6,15H,1,7-10H2,2H3.
What are the key properties of 4-bromo-N-[2-(3-methylbut-3-enoxy)ethyl]aniline?
4-bromo-N-[2-(3-methylbut-3-enoxy)ethyl]aniline has a molecular weight of 284.20 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(3-methylbut-3-enoxy)ethyl]aniline is sourced from PubChem (CID 114470913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).